# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_11
_audit_block_doi                 10.5517/cc1kf4z3
_database_code_depnum_ccdc_archive 'CCDC 1442615'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.70 H77.30 Al2 N3.30 O4.70 Si4'
_chemical_formula_weight         926.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2140(5)
_cell_length_b                   10.4426(3)
_cell_length_c                   17.3308(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.941(3)
_cell_angle_gamma                90.00
_cell_volume                     2672.30(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6712
_cell_measurement_theta_min      4.9470
_cell_measurement_theta_max      62.1350

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_T_max  0.7287
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhanced (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16109
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.98
_diffrn_reflns_theta_max         62.11
_reflns_number_total             4179
_reflns_number_gt                3640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.8576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4179
_refine_ls_number_parameters     334
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.13226(3) 0.90480(5) 0.07085(3) 0.03178(16) Uani 1 1 d . . .
H2 H 0.1206(14) 0.808(2) 0.1223(12) 0.038(6) Uiso 1 1 d . . .
Si2 Si 0.32006(3) 0.81657(5) 0.05910(3) 0.02924(16) Uani 1 1 d . . .
Al1 Al -0.00832(4) 1.11002(6) 0.10461(3) 0.03581(18) Uani 1 1 d . . .
H1 H -0.0471(15) 1.061(2) 0.1748(13) 0.047(6) Uiso 1 1 d . . .
O1 O 0.08723(9) 1.03369(15) 0.09343(9) 0.0427(4) Uani 1 1 d . A .
O2 O 0.08729(9) 0.85760(15) -0.01813(8) 0.0398(4) Uani 1 1 d . . .
N1 N 0.24759(10) 0.93142(15) 0.08270(9) 0.0265(3) Uani 1 1 d . . .
C1 C 0.26510(16) 0.6565(2) 0.05791(14) 0.0437(5) Uani 1 1 d . . .
H1A H 0.2539 0.6391 0.1103 0.066 Uiso 1 1 calc R . .
H1B H 0.3051 0.5903 0.0452 0.066 Uiso 1 1 calc R . .
H1C H 0.2075 0.6561 0.0176 0.066 Uiso 1 1 calc R . .
C2 C 0.43178(14) 0.8132(2) 0.13234(13) 0.0415(5) Uani 1 1 d . . .
H2B H 0.4227 0.7982 0.1857 0.062 Uiso 1 1 calc R . .
H2C H 0.4626 0.8954 0.1314 0.062 Uiso 1 1 calc R . .
H2D H 0.4689 0.7442 0.1185 0.062 Uiso 1 1 calc R . .
C3 C 0.34371(14) 0.84179(18) -0.04144(12) 0.0332(4) Uani 1 1 d . . .
C4 C 0.27290(15) 0.8426(2) -0.11047(13) 0.0410(5) Uani 1 1 d . . .
H4A H 0.2125 0.8301 -0.1060 0.049 Uiso 1 1 calc R . .
C5 C 0.28920(19) 0.8610(2) -0.18492(14) 0.0532(6) Uani 1 1 d . . .
H5A H 0.2401 0.8622 -0.2307 0.064 Uiso 1 1 calc R . .
C6 C 0.3765(2) 0.8776(2) -0.19266(16) 0.0569(7) Uani 1 1 d . . .
H6A H 0.3876 0.8915 -0.2436 0.068 Uiso 1 1 calc R . .
C7 C 0.44742(18) 0.8739(2) -0.12631(16) 0.0515(6) Uani 1 1 d . . .
H7A H 0.5078 0.8831 -0.1316 0.062 Uiso 1 1 calc R . .
C8 C 0.43109(15) 0.8569(2) -0.05209(14) 0.0417(5) Uani 1 1 d . . .
H8A H 0.4809 0.8554 -0.0069 0.050 Uiso 1 1 calc R . .
C11 C 0.28325(12) 1.05647(18) 0.10969(11) 0.0277(4) Uani 1 1 d . . .
C12 C 0.28039(13) 1.15627(19) 0.05490(12) 0.0331(4) Uani 1 1 d . . .
C13 C 0.31434(15) 1.2761(2) 0.08267(14) 0.0419(5) Uani 1 1 d . . .
H13A H 0.3128 1.3438 0.0458 0.050 Uiso 1 1 calc R . .
C14 C 0.35006(14) 1.2983(2) 0.16238(14) 0.0426(5) Uani 1 1 d . . .
H14A H 0.3733 1.3804 0.1802 0.051 Uiso 1 1 calc R . .
C15 C 0.35179(13) 1.2003(2) 0.21637(13) 0.0365(5) Uani 1 1 d . . .
H15A H 0.3761 1.2160 0.2714 0.044 Uiso 1 1 calc R . .
C16 C 0.31870(12) 1.07896(18) 0.19178(11) 0.0292(4) Uani 1 1 d . . .
C121 C 0.23856(15) 1.1400(2) -0.03357(12) 0.0398(5) Uani 1 1 d . . .
H12A H 0.2211 1.0480 -0.0430 0.048 Uiso 1 1 calc R . .
C122 C 0.15227(18) 1.2207(3) -0.06052(16) 0.0602(7) Uani 1 1 d . . .
H12B H 0.1094 1.1982 -0.0286 0.090 Uiso 1 1 calc R . .
H12C H 0.1247 1.2036 -0.1167 0.090 Uiso 1 1 calc R . .
H12D H 0.1677 1.3117 -0.0534 0.090 Uiso 1 1 calc R . .
C123 C 0.30578(18) 1.1716(2) -0.08361(14) 0.0514(6) Uani 1 1 d . . .
H12E H 0.3591 1.1162 -0.0677 0.077 Uiso 1 1 calc R . .
H12F H 0.3244 1.2614 -0.0753 0.077 Uiso 1 1 calc R . .
H12G H 0.2770 1.1576 -0.1399 0.077 Uiso 1 1 calc R . .
C221 C 0.31765(14) 0.9772(2) 0.25409(11) 0.0352(5) Uani 1 1 d . . .
H22A H 0.3102 0.8921 0.2268 0.042 Uiso 1 1 calc R . .
C222 C 0.23714(16) 0.9963(2) 0.29112(13) 0.0452(5) Uani 1 1 d . . .
H22B H 0.1808 0.9929 0.2494 0.068 Uiso 1 1 calc R . .
H22C H 0.2421 1.0798 0.3176 0.068 Uiso 1 1 calc R . .
H22D H 0.2368 0.9285 0.3301 0.068 Uiso 1 1 calc R . .
C223 C 0.40573(17) 0.9732(2) 0.31955(14) 0.0523(6) Uani 1 1 d . . .
H22E H 0.4575 0.9674 0.2953 0.078 Uiso 1 1 calc R . .
H22F H 0.4051 0.8984 0.3535 0.078 Uiso 1 1 calc R . .
H22G H 0.4109 1.0513 0.3517 0.078 Uiso 1 1 calc R . .
N2 N 0.0326(4) 1.2914(5) 0.1392(4) 0.0357(10) Uani 0.659(4) 1 d PU A 2
C31 C 0.1093(4) 1.2848(7) 0.2099(3) 0.0682(16) Uani 0.659(4) 1 d PU A 2
H31A H 0.1261 1.3716 0.2296 0.102 Uiso 0.659(4) 1 calc PR A 2
H31B H 0.1611 1.2438 0.1956 0.102 Uiso 0.659(4) 1 calc PR A 2
H31C H 0.0916 1.2347 0.2516 0.102 Uiso 0.659(4) 1 calc PR A 2
C32 C -0.0418(3) 1.3541(4) 0.1665(3) 0.0594(11) Uani 0.659(4) 1 d PU A 2
H32A H -0.0233 1.4407 0.1854 0.089 Uiso 0.659(4) 1 calc PR A 2
H32B H -0.0557 1.3041 0.2100 0.089 Uiso 0.659(4) 1 calc PR A 2
H32C H -0.0958 1.3588 0.1223 0.089 Uiso 0.659(4) 1 calc PR A 2
C33 C 0.0621(4) 1.3714(5) 0.0820(3) 0.0726(13) Uani 0.659(4) 1 d PU A 2
H33A H 0.0811 1.4551 0.1058 0.109 Uiso 0.659(4) 1 calc PR A 2
H33B H 0.0121 1.3829 0.0349 0.109 Uiso 0.659(4) 1 calc PR A 2
H33C H 0.1132 1.3304 0.0664 0.109 Uiso 0.659(4) 1 calc PR A 2
O3 O 0.0319(10) 1.2590(11) 0.1406(10) 0.074(3) Uani 0.341(4) 1 d PU A 1
C34 C -0.0160(8) 1.3909(9) 0.1073(9) 0.097(3) Uani 0.341(4) 1 d PU A 1
H34A H -0.0268 1.3938 0.0486 0.116 Uiso 0.341(4) 1 calc PR A 1
H34B H -0.0750 1.3991 0.1215 0.116 Uiso 0.341(4) 1 calc PR A 1
C35 C 0.0406(7) 1.4878(9) 0.1408(8) 0.096(3) Uani 0.341(4) 1 d PU A 1
H35A H 0.0137 1.5351 0.1790 0.115 Uiso 0.341(4) 1 calc PR A 1
H35B H 0.0483 1.5483 0.0990 0.115 Uiso 0.341(4) 1 calc PR A 1
C36 C 0.1273(6) 1.4376(8) 0.1814(7) 0.082(2) Uani 0.341(4) 1 d PU A 1
H36A H 0.1423 1.4645 0.2378 0.099 Uiso 0.341(4) 1 calc PR A 1
H36B H 0.1750 1.4699 0.1563 0.099 Uiso 0.341(4) 1 calc PR A 1
C37 C 0.1218(9) 1.2985(13) 0.1756(9) 0.077(3) Uani 0.341(4) 1 d PU A 1
H37A H 0.1627 1.2673 0.1431 0.092 Uiso 0.341(4) 1 calc PR A 1
H37B H 0.1418 1.2607 0.2294 0.092 Uiso 0.341(4) 1 calc PR A 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6011(15) . ?
Si1 O2 1.6064(14) . ?
Si1 N1 1.7391(15) . ?
Si1 H2 1.39(2) . ?
Si2 N1 1.7432(16) . ?
Si2 C2 1.861(2) . ?
Si2 C1 1.867(2) . ?
Si2 C3 1.881(2) . ?
Al1 O1 1.7093(14) . ?
Al1 O2 1.7136(14) 3_575 ?
Al1 O3 1.732(12) . ?
Al1 N2 2.038(5) . ?
Al1 H1 1.56(2) . ?
O2 Al1 1.7136(14) 3_575 ?
N1 C11 1.448(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 C8 1.394(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.385(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.375(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C11 C12 1.404(3) . ?
C11 C16 1.414(3) . ?
C12 C13 1.394(3) . ?
C12 C121 1.521(3) . ?
C13 C14 1.377(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15A 0.9500 . ?
C16 C221 1.518(3) . ?
C121 C123 1.528(3) . ?
C121 C122 1.535(3) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C221 C222 1.527(3) . ?
C221 C223 1.534(3) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
N2 C33 1.449(8) . ?
N2 C31 1.476(7) . ?
N2 C32 1.481(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3 C37 1.417(19) . ?
O3 C34 1.599(15) . ?
C34 C35 1.365(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.436(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.457(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 112.60(8) . . ?
O1 Si1 N1 108.40(8) . . ?
O2 Si1 N1 110.28(8) . . ?
O1 Si1 H2 109.1(9) . . ?
O2 Si1 H2 107.6(9) . . ?
N1 Si1 H2 108.8(9) . . ?
N1 Si2 C2 112.24(9) . . ?
N1 Si2 C1 108.16(9) . . ?
C2 Si2 C1 108.89(10) . . ?
N1 Si2 C3 113.21(8) . . ?
C2 Si2 C3 106.70(10) . . ?
C1 Si2 C3 107.47(10) . . ?
O1 Al1 O2 115.41(7) . 3_575 ?
O1 Al1 O3 102.9(5) . . ?
O2 Al1 O3 104.5(5) 3_575 . ?
O1 Al1 N2 105.0(2) . . ?
O2 Al1 N2 100.03(16) 3_575 . ?
O3 Al1 N2 4.4(6) . . ?
O1 Al1 H1 115.3(8) . . ?
O2 Al1 H1 115.4(8) 3_575 . ?
O3 Al1 H1 100.4(10) . . ?
N2 Al1 H1 102.8(9) . . ?
Si1 O1 Al1 147.72(10) . . ?
Si1 O2 Al1 145.66(10) . 3_575 ?
C11 N1 Si1 118.12(12) . . ?
C11 N1 Si2 119.17(12) . . ?
Si1 N1 Si2 122.65(9) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C8 C3 C4 116.5(2) . . ?
C8 C3 Si2 122.67(16) . . ?
C4 C3 Si2 120.76(16) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C3 122.0(2) . . ?
C7 C8 H8A 119.0 . . ?
C3 C8 H8A 119.0 . . ?
C12 C11 C16 119.96(17) . . ?
C12 C11 N1 120.19(16) . . ?
C16 C11 N1 119.82(17) . . ?
C13 C12 C11 118.96(19) . . ?
C13 C12 C121 118.59(19) . . ?
C11 C12 C121 122.42(18) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 119.48(19) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 121.36(19) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C11 118.78(18) . . ?
C15 C16 C221 118.97(18) . . ?
C11 C16 C221 122.18(17) . . ?
C12 C121 C123 111.91(18) . . ?
C12 C121 C122 111.39(19) . . ?
C123 C121 C122 110.41(19) . . ?
C12 C121 H12A 107.6 . . ?
C123 C121 H12A 107.6 . . ?
C122 C121 H12A 107.6 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C221 C222 110.77(17) . . ?
C16 C221 C223 112.85(18) . . ?
C222 C221 C223 109.83(18) . . ?
C16 C221 H22A 107.7 . . ?
C222 C221 H22A 107.7 . . ?
C223 C221 H22A 107.7 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C33 N2 C31 106.4(5) . . ?
C33 N2 C32 110.6(4) . . ?
C31 N2 C32 105.5(5) . . ?
C33 N2 Al1 117.2(4) . . ?
C31 N2 Al1 109.0(4) . . ?
C32 N2 Al1 107.6(4) . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 O3 C34 102.3(10) . . ?
C37 O3 Al1 129.5(11) . . ?
C34 O3 Al1 123.5(10) . . ?
C35 C34 O3 107.3(9) . . ?
C35 C34 H34A 110.2 . . ?
O3 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
O3 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 C36 110.5(9) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 107.4(9) . . ?
C35 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O3 C37 C36 110.7(11) . . ?
O3 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        62.11
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.043
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_6
_audit_block_doi                 10.5517/cc1kf505
_database_code_depnum_ccdc_archive 'CCDC 1442616'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H25 N O2 Si2'
_chemical_formula_weight         331.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4955(7)
_cell_length_b                   12.9201(11)
_cell_length_c                   16.0791(11)
_cell_angle_alpha                109.295(7)
_cell_angle_beta                 106.762(6)
_cell_angle_gamma                97.856(6)
_cell_volume                     1904.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2409
_cell_measurement_theta_min      3.5500
_cell_measurement_theta_max      26.4540

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9270
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1093
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11293
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7416
_reflns_number_gt                5710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.5909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7416
_refine_ls_number_parameters     458
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.57920(6) -0.95049(6) 0.16150(4) 0.02416(16) Uani 1 1 d . . .
Si2 Si 0.47323(7) -1.16531(6) 0.19688(5) 0.03088(17) Uani 1 1 d . . .
Si3 Si 0.09987(6) -0.89021(6) 0.16535(4) 0.02535(16) Uani 1 1 d . . .
Si4 Si 0.16201(7) -0.65903(6) 0.15573(5) 0.03268(18) Uani 1 1 d . . .
O1 O 0.41998(16) -0.97566(16) 0.09453(12) 0.0334(4) Uani 1 1 d D . .
H1A H 0.393(3) -1.005(3) 0.0376(18) 0.050 Uiso 1 1 d D . .
O2 O 0.67019(16) -0.95253(16) 0.09407(12) 0.0345(4) Uani 1 1 d D . .
H2 H 0.751(3) -0.939(3) 0.116(2) 0.052 Uiso 1 1 d D . .
O3 O -0.06429(16) -0.94359(15) 0.10323(12) 0.0355(4) Uani 1 1 d D . .
H3A H -0.096(3) -0.979(2) 0.0419(19) 0.053 Uiso 1 1 d D . .
O4 O 0.17168(16) -0.93446(15) 0.08654(12) 0.0343(4) Uani 1 1 d D . .
H4 H 0.248(3) -0.938(3) 0.105(2) 0.051 Uiso 1 1 d D . .
N1 N 0.59714(18) -1.04991(16) 0.20980(13) 0.0261(4) Uani 1 1 d . A .
N2 N 0.14818(18) -0.74533(16) 0.21870(13) 0.0261(4) Uani 1 1 d . . .
C1 C 0.5530(3) -1.2220(3) 0.2862(2) 0.0502(8) Uani 1 1 d . A .
H1B H 0.5815 -1.1627 0.3495 0.075 Uiso 1 1 calc R . .
H1C H 0.6335 -1.2460 0.2756 0.075 Uiso 1 1 calc R . .
H1D H 0.4858 -1.2870 0.2804 0.075 Uiso 1 1 calc R . .
C2 C 0.3196(3) -1.1204(3) 0.2159(2) 0.0561(8) Uani 1 1 d . A .
H2B H 0.3482 -1.0579 0.2776 0.084 Uiso 1 1 calc R . .
H2C H 0.2550 -1.1846 0.2136 0.084 Uiso 1 1 calc R . .
H2D H 0.2748 -1.0951 0.1664 0.084 Uiso 1 1 calc R . .
C3 C 0.4212(6) -1.2899(3) 0.0735(4) 0.035(3) Uani 0.472(6) 1 d PG A 2
C4 C 0.3794(7) -1.2671(4) -0.0074(5) 0.0285(19) Uani 0.472(6) 1 d PG A 2
H4A H 0.3742 -1.1925 -0.0025 0.034 Uiso 0.472(6) 1 calc PR A 2
C5 C 0.3453(6) -1.3533(6) -0.0956(4) 0.034(3) Uani 0.472(6) 1 d PG A 2
H5A H 0.3167 -1.3377 -0.1509 0.040 Uiso 0.472(6) 1 calc PR A 2
C6 C 0.3529(5) -1.4623(5) -0.1028(3) 0.045(2) Uani 0.472(6) 1 d PG A 2
H6A H 0.3296 -1.5212 -0.1630 0.054 Uiso 0.472(6) 1 calc PR A 2
C7 C 0.3947(6) -1.4851(3) -0.0218(3) 0.057(2) Uani 0.472(6) 1 d PG A 2
H7A H 0.3999 -1.5596 -0.0268 0.069 Uiso 0.472(6) 1 calc PR A 2
C8 C 0.4289(6) -1.3989(4) 0.0663(3) 0.0482(19) Uani 0.472(6) 1 d PG A 2
H8A H 0.4574 -1.4145 0.1216 0.058 Uiso 0.472(6) 1 calc PR A 2
C3A C 0.4056(5) -1.2774(3) 0.0757(4) 0.031(2) Uani 0.528(6) 1 d PG A 1
C4A C 0.4246(6) -1.2598(4) -0.0011(5) 0.033(2) Uani 0.528(6) 1 d PG A 1
H4AA H 0.4760 -1.1883 0.0073 0.039 Uiso 0.528(6) 1 calc PR A 1
C5A C 0.3682(6) -1.3468(6) -0.0902(4) 0.047(3) Uani 0.528(6) 1 d PG A 1
H5AA H 0.3811 -1.3348 -0.1427 0.057 Uiso 0.528(6) 1 calc PR A 1
C6A C 0.2928(5) -1.4514(5) -0.1025(3) 0.055(2) Uani 0.528(6) 1 d PG A 1
H6AA H 0.2543 -1.5109 -0.1635 0.066 Uiso 0.528(6) 1 calc PR A 1
C7A C 0.2739(5) -1.4690(3) -0.0257(3) 0.063(2) Uani 0.528(6) 1 d PG A 1
H7AA H 0.2224 -1.5405 -0.0341 0.076 Uiso 0.528(6) 1 calc PR A 1
C8A C 0.3303(5) -1.3820(4) 0.0634(3) 0.0495(17) Uani 0.528(6) 1 d PG A 1
H8AA H 0.3174 -1.3941 0.1159 0.059 Uiso 0.528(6) 1 calc PR A 1
C11 C 0.7403(2) -1.0264(2) 0.27153(16) 0.0270(5) Uani 1 1 d . . .
C12 C 0.7876(3) -0.9446(2) 0.36298(17) 0.0342(6) Uani 1 1 d . A .
C15 C 0.9669(2) -1.0559(2) 0.29614(18) 0.0336(6) Uani 1 1 d . . .
H15A H 1.0276 -1.0961 0.2739 0.040 Uiso 1 1 calc R A .
C13 C 0.9274(3) -0.9167(2) 0.41799(18) 0.0399(6) Uani 1 1 d . . .
H13A H 0.9605 -0.8591 0.4797 0.048 Uiso 1 1 calc R A .
C14 C 1.0186(3) -0.9705(2) 0.38525(19) 0.0369(6) Uani 1 1 d . A .
C16 C 0.8295(2) -1.0856(2) 0.23748(17) 0.0290(5) Uani 1 1 d . A .
C17 C 0.6924(3) -0.8859(3) 0.40527(19) 0.0519(8) Uani 1 1 d . . .
H17A H 0.7062 -0.8895 0.4671 0.078 Uiso 1 1 calc R A .
H17B H 0.5967 -0.9239 0.3635 0.078 Uiso 1 1 calc R . .
H17C H 0.7128 -0.8064 0.4126 0.078 Uiso 1 1 calc R . .
C18 C 1.1703(3) -0.9345(3) 0.4447(2) 0.0553(8) Uani 1 1 d . . .
H18A H 1.2131 -0.9958 0.4224 0.083 Uiso 1 1 calc R A .
H18B H 1.1813 -0.9179 0.5108 0.083 Uiso 1 1 calc R . .
H18C H 1.2147 -0.8664 0.4393 0.083 Uiso 1 1 calc R . .
C19 C 0.7814(3) -1.1774(2) 0.14051(18) 0.0377(6) Uani 1 1 d . . .
H19A H 0.7375 -1.1480 0.0937 0.057 Uiso 1 1 calc R A .
H19B H 0.7150 -1.2417 0.1365 0.057 Uiso 1 1 calc R . .
H19C H 0.8604 -1.2026 0.1280 0.057 Uiso 1 1 calc R . .
C31 C 0.3269(3) -0.6494(3) 0.1338(2) 0.0526(8) Uani 1 1 d . . .
H31A H 0.4037 -0.6059 0.1935 0.079 Uiso 1 1 calc R . .
H31B H 0.3257 -0.6114 0.0900 0.079 Uiso 1 1 calc R . .
H31C H 0.3382 -0.7259 0.1062 0.079 Uiso 1 1 calc R . .
C32 C 0.0162(3) -0.7213(2) 0.04043(18) 0.0474(7) Uani 1 1 d . . .
H32A H 0.0204 -0.7978 0.0045 0.071 Uiso 1 1 calc R . .
H32B H 0.0228 -0.6736 0.0047 0.071 Uiso 1 1 calc R . .
H32C H -0.0711 -0.7254 0.0514 0.071 Uiso 1 1 calc R . .
C33 C 0.1564(3) -0.5127(2) 0.22633(18) 0.0372(6) Uani 1 1 d . . .
C34 C 0.0495(4) -0.4669(3) 0.1956(2) 0.0648(10) Uani 1 1 d . . .
H34A H -0.0233 -0.5110 0.1373 0.078 Uiso 1 1 calc R . .
C35 C 0.0451(4) -0.3587(3) 0.2474(3) 0.0766(12) Uani 1 1 d . . .
H35A H -0.0299 -0.3298 0.2242 0.092 Uiso 1 1 calc R . .
C36 C 0.1481(4) -0.2935(3) 0.3316(2) 0.0619(9) Uani 1 1 d . . .
H36A H 0.1444 -0.2199 0.3678 0.074 Uiso 1 1 calc R . .
C37 C 0.2572(4) -0.3357(3) 0.3632(2) 0.0599(9) Uani 1 1 d . . .
H37A H 0.3305 -0.2905 0.4209 0.072 Uiso 1 1 calc R . .
C38 C 0.2606(3) -0.4438(2) 0.3113(2) 0.0503(7) Uani 1 1 d . . .
H38A H 0.3366 -0.4718 0.3346 0.060 Uiso 1 1 calc R . .
C41 C 0.1792(2) -0.69667(19) 0.31998(16) 0.0272(5) Uani 1 1 d . . .
C42 C 0.0764(2) -0.6679(2) 0.35539(17) 0.0325(6) Uani 1 1 d . . .
C43 C 0.1089(3) -0.6212(2) 0.45272(19) 0.0430(7) Uani 1 1 d . . .
H43A H 0.0386 -0.6022 0.4766 0.052 Uiso 1 1 calc R . .
C44 C 0.2397(3) -0.6017(2) 0.51575(18) 0.0470(7) Uani 1 1 d . . .
C45 C 0.3392(3) -0.6312(2) 0.47904(19) 0.0485(7) Uani 1 1 d . . .
H45A H 0.4299 -0.6180 0.5213 0.058 Uiso 1 1 calc R . .
C46 C 0.3120(3) -0.6792(2) 0.38299(18) 0.0364(6) Uani 1 1 d . . .
C47 C -0.0687(3) -0.6886(3) 0.2902(2) 0.0512(8) Uani 1 1 d . . .
H47A H -0.0686 -0.6448 0.2507 0.077 Uiso 1 1 calc R . .
H47B H -0.1264 -0.6650 0.3275 0.077 Uiso 1 1 calc R . .
H47C H -0.1053 -0.7696 0.2499 0.077 Uiso 1 1 calc R . .
C48 C 0.2713(4) -0.5518(3) 0.6213(2) 0.0778(12) Uani 1 1 d . . .
H48A H 0.3494 -0.5756 0.6531 0.117 Uiso 1 1 calc R . .
H48B H 0.1905 -0.5787 0.6348 0.117 Uiso 1 1 calc R . .
H48C H 0.2942 -0.4688 0.6443 0.117 Uiso 1 1 calc R . .
C49 C 0.4247(3) -0.7141(3) 0.3479(2) 0.0563(9) Uani 1 1 d . . .
H49A H 0.4303 -0.6837 0.3004 0.084 Uiso 1 1 calc R . .
H49B H 0.4039 -0.7971 0.3197 0.084 Uiso 1 1 calc R . .
H49C H 0.5128 -0.6842 0.4008 0.084 Uiso 1 1 calc R . .
H1 H 0.617(2) -0.8414(19) 0.2313(16) 0.029(6) Uiso 1 1 d . . .
H3 H 0.142(2) -0.9319(18) 0.2343(15) 0.020(5) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6248(17) . ?
Si1 O2 1.6351(17) . ?
Si1 N1 1.7116(19) . ?
Si1 H1 1.40(2) . ?
Si2 N1 1.751(2) . ?
Si2 C2 1.857(3) . ?
Si2 C3A 1.858(5) . ?
Si2 C1 1.862(3) . ?
Si2 C3 1.962(4) . ?
Si3 O3 1.6338(17) . ?
Si3 O4 1.6404(17) . ?
Si3 N2 1.710(2) . ?
Si3 H3 1.38(2) . ?
Si4 N2 1.754(2) . ?
Si4 C31 1.860(3) . ?
Si4 C32 1.862(3) . ?
Si4 C33 1.875(3) . ?
O1 H1A 0.81(3) . ?
O2 H2 0.79(2) . ?
O3 H3A 0.87(3) . ?
O4 H4 0.79(2) . ?
N1 C11 1.467(3) . ?
N2 C41 1.454(3) . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.3900 . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.3900 . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.514(4) . ?
C15 C14 1.382(4) . ?
C15 C16 1.394(3) . ?
C15 H15A 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13A 0.9500 . ?
C14 C18 1.513(3) . ?
C16 C19 1.501(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.381(4) . ?
C33 C38 1.387(4) . ?
C34 C35 1.385(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C41 C42 1.397(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.393(4) . ?
C42 C47 1.507(3) . ?
C43 C44 1.382(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.378(4) . ?
C44 C48 1.517(4) . ?
C45 C46 1.384(4) . ?
C45 H45A 0.9500 . ?
C46 C49 1.510(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 106.06(9) . . ?
O1 Si1 N1 110.17(9) . . ?
O2 Si1 N1 112.44(9) . . ?
O1 Si1 H1 108.1(9) . . ?
O2 Si1 H1 108.6(9) . . ?
N1 Si1 H1 111.2(9) . . ?
N1 Si2 C2 110.72(12) . . ?
N1 Si2 C3A 112.64(17) . . ?
C2 Si2 C3A 104.7(2) . . ?
N1 Si2 C1 107.69(11) . . ?
C2 Si2 C1 109.78(14) . . ?
C3A Si2 C1 111.28(19) . . ?
N1 Si2 C3 111.50(19) . . ?
C2 Si2 C3 110.9(2) . . ?
C3A Si2 C3 6.7(3) . . ?
C1 Si2 C3 106.0(2) . . ?
O3 Si3 O4 102.76(9) . . ?
O3 Si3 N2 114.24(9) . . ?
O4 Si3 N2 110.52(9) . . ?
O3 Si3 H3 111.7(8) . . ?
O4 Si3 H3 109.9(9) . . ?
N2 Si3 H3 107.6(9) . . ?
N2 Si4 C31 111.07(12) . . ?
N2 Si4 C32 108.78(11) . . ?
C31 Si4 C32 108.96(14) . . ?
N2 Si4 C33 109.01(10) . . ?
C31 Si4 C33 108.61(13) . . ?
C32 Si4 C33 110.42(13) . . ?
Si1 O1 H1A 124(2) . . ?
Si1 O2 H2 120(2) . . ?
Si3 O3 H3A 122.5(19) . . ?
Si3 O4 H4 117(2) . . ?
C11 N1 Si1 110.35(14) . . ?
C11 N1 Si2 119.90(14) . . ?
Si1 N1 Si2 129.73(11) . . ?
C41 N2 Si3 116.45(15) . . ?
C41 N2 Si4 121.30(15) . . ?
Si3 N2 Si4 122.24(11) . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C4 C3 C8 120.0 . . ?
C4 C3 Si2 118.9(3) . . ?
C8 C3 Si2 121.1(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C4A C3A C8A 120.0 . . ?
C4A C3A Si2 123.1(3) . . ?
C8A C3A Si2 116.9(3) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6AA 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C3A C8A H8AA 120.0 . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 N1 119.8(2) . . ?
C16 C11 N1 119.8(2) . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 C17 122.1(2) . . ?
C13 C12 C17 119.1(2) . . ?
C14 C15 C16 122.8(2) . . ?
C14 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 117.7(2) . . ?
C13 C14 C18 120.7(3) . . ?
C15 C14 C18 121.6(3) . . ?
C15 C16 C11 118.1(2) . . ?
C15 C16 C19 119.8(2) . . ?
C11 C16 C19 122.1(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 116.4(3) . . ?
C34 C33 Si4 121.8(2) . . ?
C38 C33 Si4 121.8(2) . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.1(3) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C33 122.0(3) . . ?
C37 C38 H38A 119.0 . . ?
C33 C38 H38A 119.0 . . ?
C42 C41 C46 119.4(2) . . ?
C42 C41 N2 120.1(2) . . ?
C46 C41 N2 120.5(2) . . ?
C43 C42 C41 119.0(2) . . ?
C43 C42 C47 119.9(2) . . ?
C41 C42 C47 121.1(2) . . ?
C44 C43 C42 122.3(3) . . ?
C44 C43 H43A 118.8 . . ?
C42 C43 H43A 118.8 . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 C48 121.5(3) . . ?
C43 C44 C48 121.0(3) . . ?
C44 C45 C46 122.5(3) . . ?
C44 C45 H45A 118.7 . . ?
C46 C45 H45A 118.7 . . ?
C45 C46 C41 119.2(2) . . ?
C45 C46 C49 119.6(2) . . ?
C41 C46 C49 121.2(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_8
_audit_block_doi                 10.5517/cc1kf516
_database_code_depnum_ccdc_archive 'CCDC 1442617'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H76 Al2 N2 O6 Si4'
_chemical_formula_weight         847.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0975(9)
_cell_length_b                   10.2652(7)
_cell_length_c                   14.3031(10)
_cell_angle_alpha                73.704(6)
_cell_angle_beta                 70.848(7)
_cell_angle_gamma                63.167(8)
_cell_volume                     1234.17(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3326
_cell_measurement_theta_min      4.8950
_cell_measurement_theta_max      62.1710

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_T_max  0.5340
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7741
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         62.13
_reflns_number_total             3864
_reflns_number_gt                3364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.4325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3864
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.17753(6) 0.71529(6) 0.45764(4) 0.02977(17) Uani 1 1 d . . .
Si1 Si 0.06685(6) 0.44730(6) 0.33925(4) 0.02720(15) Uani 1 1 d . . .
H1 H -0.025(3) 0.395(2) 0.3135(17) 0.039(6) Uiso 1 1 d . . .
Si2 Si 0.35007(6) 0.31481(6) 0.17660(4) 0.02928(16) Uani 1 1 d . . .
O1 O -0.03970(16) 0.60611(15) 0.37216(10) 0.0354(3) Uani 1 1 d . . .
O2 O 0.14259(18) 0.32680(16) 0.42574(10) 0.0399(4) Uani 1 1 d . . .
O3 O -0.14063(17) 0.88937(15) 0.40977(10) 0.0340(3) Uani 1 1 d . . .
N1 N 0.20876(18) 0.46514(17) 0.23384(11) 0.0242(3) Uani 1 1 d . . .
C1 C -0.3884(3) 0.7767(3) 0.4546(2) 0.0570(7) Uani 1 1 d . . .
H1A H -0.4133 0.6897 0.4719 0.086 Uiso 1 1 calc R . .
H1B H -0.4026 0.8271 0.3872 0.086 Uiso 1 1 calc R . .
H1C H -0.4557 0.8443 0.5031 0.086 Uiso 1 1 calc R . .
C2 C 0.3846(4) 0.3631(3) 0.03739(19) 0.0696(9) Uani 1 1 d . . .
H2B H 0.3941 0.4585 0.0163 0.104 Uiso 1 1 calc R . .
H2C H 0.2988 0.3695 0.0159 0.104 Uiso 1 1 calc R . .
H2D H 0.4790 0.2866 0.0068 0.104 Uiso 1 1 calc R . .
C3 C 0.5344(3) 0.2496(4) 0.2075(3) 0.0852(12) Uani 1 1 d . . .
H3A H 0.5208 0.2263 0.2805 0.128 Uiso 1 1 calc R . .
H3B H 0.5746 0.3269 0.1810 0.128 Uiso 1 1 calc R . .
H3C H 0.6063 0.1607 0.1776 0.128 Uiso 1 1 calc R . .
C4 C 0.2855(4) 0.1622(3) 0.2146(3) 0.0768(10) Uani 1 1 d . . .
H4A H 0.2831 0.1231 0.2857 0.115 Uiso 1 1 calc R . .
H4B H 0.3561 0.0835 0.1745 0.115 Uiso 1 1 calc R . .
H4C H 0.1829 0.1986 0.2037 0.115 Uiso 1 1 calc R . .
C5 C -0.1782(3) 0.9986(2) 0.47165(16) 0.0383(5) Uani 1 1 d . . .
H5A H -0.1002 0.9652 0.5104 0.046 Uiso 1 1 calc R . .
H5B H -0.2792 1.0160 0.5189 0.046 Uiso 1 1 calc R . .
C6 C -0.1799(3) 1.1366(3) 0.39813(18) 0.0467(6) Uani 1 1 d . . .
H6A H -0.1424 1.1934 0.4212 0.056 Uiso 1 1 calc R . .
H6B H -0.2840 1.2007 0.3881 0.056 Uiso 1 1 calc R . .
C7 C -0.0731(3) 1.0781(3) 0.30317(18) 0.0522(7) Uani 1 1 d . . .
H7A H -0.0952 1.1538 0.2434 0.063 Uiso 1 1 calc R . .
H7B H 0.0348 1.0463 0.3043 0.063 Uiso 1 1 calc R . .
C8 C -0.1058(3) 0.9495(2) 0.30379(15) 0.0417(5) Uani 1 1 d . . .
H8A H -0.1938 0.9818 0.2742 0.050 Uiso 1 1 calc R . .
H8B H -0.0158 0.8754 0.2660 0.050 Uiso 1 1 calc R . .
C11 C 0.2131(2) 0.6086(2) 0.19017(13) 0.0253(4) Uani 1 1 d . . .
C12 C 0.2948(2) 0.6605(2) 0.22353(14) 0.0291(4) Uani 1 1 d . . .
C13 C 0.3011(2) 0.7972(2) 0.17743(16) 0.0365(5) Uani 1 1 d . . .
H13A H 0.3555 0.8331 0.1997 0.044 Uiso 1 1 calc R . .
C14 C 0.2308(3) 0.8812(2) 0.10088(17) 0.0415(5) Uani 1 1 d . . .
H14A H 0.2382 0.9732 0.0697 0.050 Uiso 1 1 calc R . .
C15 C 0.1490(3) 0.8312(2) 0.06933(16) 0.0401(5) Uani 1 1 d . . .
H15A H 0.1002 0.8899 0.0163 0.048 Uiso 1 1 calc R . .
C16 C 0.1365(2) 0.6964(2) 0.11349(14) 0.0311(5) Uani 1 1 d . . .
C121 C 0.3722(2) 0.5753(2) 0.30974(15) 0.0337(5) Uani 1 1 d . . .
H12A H 0.3716 0.4742 0.3262 0.040 Uiso 1 1 calc R . .
C122 C 0.5386(3) 0.5583(3) 0.2838(2) 0.0523(6) Uani 1 1 d . . .
H12B H 0.5938 0.5164 0.2216 0.079 Uiso 1 1 calc R . .
H12C H 0.5870 0.4922 0.3383 0.079 Uiso 1 1 calc R . .
H12D H 0.5413 0.6553 0.2750 0.079 Uiso 1 1 calc R . .
C123 C 0.2825(3) 0.6509(3) 0.40286(17) 0.0490(6) Uani 1 1 d . . .
H12E H 0.1779 0.6564 0.4216 0.073 Uiso 1 1 calc R . .
H12F H 0.2803 0.7510 0.3881 0.073 Uiso 1 1 calc R . .
H12G H 0.3321 0.5937 0.4584 0.073 Uiso 1 1 calc R . .
C161 C 0.0349(3) 0.6525(3) 0.08168(16) 0.0388(5) Uani 1 1 d . . .
H16A H 0.0624 0.5442 0.1055 0.047 Uiso 1 1 calc R . .
C162 C -0.1336(3) 0.7340(3) 0.13178(19) 0.0537(7) Uani 1 1 d . . .
H16B H -0.1476 0.7112 0.2048 0.081 Uiso 1 1 calc R . .
H16C H -0.1973 0.7020 0.1122 0.081 Uiso 1 1 calc R . .
H16D H -0.1634 0.8408 0.1103 0.081 Uiso 1 1 calc R . .
C163 C 0.0547(3) 0.6797(3) -0.03217(18) 0.0564(7) Uani 1 1 d . . .
H16E H 0.1634 0.6351 -0.0646 0.085 Uiso 1 1 calc R . .
H16F H 0.0147 0.7863 -0.0563 0.085 Uiso 1 1 calc R . .
H16G H -0.0012 0.6351 -0.0484 0.085 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7123(14) . ?
Al1 O2 1.7140(15) 2_566 ?
Al1 O3 1.8835(15) . ?
Al1 C1 1.941(3) . ?
Si1 O1 1.5974(14) . ?
Si1 O2 1.5979(15) . ?
Si1 N1 1.7391(16) . ?
Si1 H1 1.44(2) . ?
Si2 N1 1.7442(16) . ?
Si2 C3 1.832(3) . ?
Si2 C4 1.841(3) . ?
Si2 C2 1.865(3) . ?
O2 Al1 1.7140(15) 2_566 ?
O3 C8 1.457(2) . ?
O3 C5 1.462(2) . ?
N1 C11 1.444(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.506(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.510(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.496(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C16 1.409(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.394(3) . ?
C12 C121 1.519(3) . ?
C13 C14 1.369(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15A 0.9500 . ?
C16 C161 1.517(3) . ?
C121 C123 1.533(3) . ?
C121 C122 1.535(3) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.533(3) . ?
C161 C162 1.536(3) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 115.65(8) . 2_566 ?
O1 Al1 O3 100.23(7) . . ?
O2 Al1 O3 99.39(7) 2_566 . ?
O1 Al1 C1 117.06(11) . . ?
O2 Al1 C1 115.86(11) 2_566 . ?
O3 Al1 C1 104.54(10) . . ?
O1 Si1 O2 113.30(8) . . ?
O1 Si1 N1 108.89(8) . . ?
O2 Si1 N1 109.83(8) . . ?
O1 Si1 H1 108.4(9) . . ?
O2 Si1 H1 107.6(9) . . ?
N1 Si1 H1 108.7(9) . . ?
N1 Si2 C3 113.39(10) . . ?
N1 Si2 C4 108.94(11) . . ?
C3 Si2 C4 109.10(18) . . ?
N1 Si2 C2 110.92(10) . . ?
C3 Si2 C2 106.70(17) . . ?
C4 Si2 C2 107.62(16) . . ?
Si1 O1 Al1 151.00(10) . . ?
Si1 O2 Al1 149.28(10) . 2_566 ?
C8 O3 C5 110.43(15) . . ?
C8 O3 Al1 123.53(13) . . ?
C5 O3 Al1 124.54(12) . . ?
C11 N1 Si1 120.11(12) . . ?
C11 N1 Si2 117.25(12) . . ?
Si1 N1 Si2 122.64(9) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 104.74(17) . . ?
O3 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
O3 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C7 103.38(19) . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 103.41(19) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
O3 C8 C7 103.74(17) . . ?
O3 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
O3 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C16 C11 C12 119.94(18) . . ?
C16 C11 N1 119.91(17) . . ?
C12 C11 N1 120.14(17) . . ?
C13 C12 C11 118.71(19) . . ?
C13 C12 C121 118.73(18) . . ?
C11 C12 C121 122.54(17) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C15 C16 C11 118.60(19) . . ?
C15 C16 C161 119.29(19) . . ?
C11 C16 C161 122.03(18) . . ?
C12 C121 C123 110.20(18) . . ?
C12 C121 C122 112.69(19) . . ?
C123 C121 C122 109.65(19) . . ?
C12 C121 H12A 108.1 . . ?
C123 C121 H12A 108.1 . . ?
C122 C121 H12A 108.1 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C161 C163 113.5(2) . . ?
C16 C161 C162 110.51(19) . . ?
C163 C161 C162 109.41(19) . . ?
C16 C161 H16A 107.7 . . ?
C163 C161 H16A 107.7 . . ?
C162 C161 H16A 107.7 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        62.13
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_9
_audit_block_doi                 10.5517/cc1kf527
_database_code_depnum_ccdc_archive 'CCDC 1442618'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H92 Al2 N2 O6 Si4'
_chemical_formula_weight         1055.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   27.6137(17)
_cell_length_b                   9.4580(7)
_cell_length_c                   23.5911(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.582(7)
_cell_angle_gamma                90.00
_cell_volume                     6092.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1537
_cell_measurement_theta_min      3.3790
_cell_measurement_theta_max      20.7140

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12847
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7358
_reflns_number_gt                4775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0992P)²+11.8508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_number_reflns         7358
_refine_ls_number_parameters     599
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.1988
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.34670(11) -0.0714(3) 0.19762(13) 0.0308(7) Uani 1 1 d . . .
Al2 Al 0.26277(11) 0.0723(3) 0.33397(14) 0.0315(8) Uani 1 1 d . . .
Si1 Si 0.25355(10) 0.1404(3) 0.20160(12) 0.0275(6) Uani 1 1 d D . .
H1 H 0.261(3) 0.277(4) 0.178(3) 0.033 Uiso 1 1 d D . .
Si2 Si 0.20569(15) 0.1157(5) 0.07869(15) 0.0626(12) Uani 1 1 d . . .
Si3 Si 0.35656(12) -0.1337(4) 0.33194(15) 0.0489(9) Uani 1 1 d D . .
H3 H 0.352(4) -0.287(3) 0.331(4) 0.059 Uiso 1 1 d D . .
Si4 Si 0.40535(13) -0.1086(5) 0.45541(15) 0.0600(12) Uani 1 1 d . . .
O1 O 0.3006(3) 0.0495(9) 0.1878(3) 0.044(2) Uani 1 1 d . . .
O2 O 0.2418(3) 0.1169(7) 0.2664(3) 0.0311(17) Uani 1 1 d . . .
O3 O 0.3080(2) -0.0548(7) 0.3413(3) 0.0347(18) Uani 1 1 d . . .
O4 O 0.3697(2) -0.1086(7) 0.2701(3) 0.0336(17) Uani 1 1 d . . .
O5 O 0.3996(2) 0.0426(8) 0.1810(3) 0.0375(18) Uani 1 1 d . . .
O6 O 0.2099(2) -0.0312(7) 0.3535(3) 0.0318(17) Uani 1 1 d . . .
N1 N 0.2049(4) 0.0890(11) 0.1504(4) 0.044(3) Uani 1 1 d . . .
N2 N 0.4079(3) -0.0887(9) 0.3817(4) 0.030(2) Uani 1 1 d . . .
C1 C 0.3353(4) -0.2189(14) 0.1356(5) 0.053(3) Uani 1 1 d D . .
H1A H 0.3017 -0.2570 0.1345 0.063 Uiso 1 1 calc R . .
H1B H 0.3366 -0.1723 0.0983 0.063 Uiso 1 1 calc R . .
C2 C 0.3710(6) -0.3421(14) 0.1417(6) 0.072(2) Uani 1 1 d DU . .
H2A H 0.4060 -0.3127 0.1518 0.086 Uiso 1 1 calc R . .
C3 C 0.3594(5) -0.4205(14) 0.0810(6) 0.079(2) Uani 1 1 d DU . .
H3A H 0.3575 -0.3505 0.0501 0.119 Uiso 1 1 calc R . .
H3B H 0.3280 -0.4704 0.0785 0.119 Uiso 1 1 calc R . .
H3C H 0.3855 -0.4885 0.0772 0.119 Uiso 1 1 calc R . .
C4 C 0.3523(5) -0.4378(14) 0.1885(6) 0.0747(19) Uani 1 1 d DU . .
H4A H 0.3531 -0.3838 0.2241 0.112 Uiso 1 1 calc R . .
H4B H 0.3735 -0.5210 0.1956 0.112 Uiso 1 1 calc R . .
H4C H 0.3187 -0.4682 0.1749 0.112 Uiso 1 1 calc R . .
C5 C 0.3995(4) 0.1746(9) 0.1499(6) 0.044(3) Uani 1 1 d U . .
H5A H 0.3747 0.2401 0.1613 0.053 Uiso 1 1 calc R . .
H5B H 0.3920 0.1578 0.1081 0.053 Uiso 1 1 calc R . .
C6 C 0.4487(5) 0.2334(12) 0.1649(7) 0.064(4) Uani 1 1 d U . .
H6A H 0.4522 0.2858 0.2016 0.077 Uiso 1 1 calc R . .
H6B H 0.4574 0.2962 0.1344 0.077 Uiso 1 1 calc R . .
C7 C 0.4796(5) 0.0964(11) 0.1701(6) 0.045(3) Uani 1 1 d U . .
H7A H 0.4832 0.0594 0.1316 0.054 Uiso 1 1 calc R . .
H7B H 0.5127 0.1144 0.1916 0.054 Uiso 1 1 calc R . .
C8 C 0.4531(3) -0.0033(11) 0.2007(5) 0.035(2) Uani 1 1 d U . .
H8A H 0.4622 0.0063 0.2427 0.042 Uiso 1 1 calc R . .
H8B H 0.4587 -0.1020 0.1893 0.042 Uiso 1 1 calc R . .
C11 C 0.1602(2) 0.0256(7) 0.1682(3) 0.035(2) Uani 1 1 d GU . .
C12 C 0.1208(3) 0.1094(6) 0.1776(3) 0.046(3) Uani 1 1 d GU . .
C13 C 0.0798(2) 0.0479(7) 0.1952(4) 0.039(2) Uani 1 1 d GU . .
H13A H 0.0529 0.1052 0.2016 0.047 Uiso 1 1 calc R . .
C14 C 0.0782(2) -0.0975(8) 0.2035(4) 0.048(3) Uani 1 1 d GU . .
H14A H 0.0502 -0.1395 0.2155 0.057 Uiso 1 1 calc R . .
C15 C 0.1176(3) -0.1813(6) 0.1941(4) 0.047(3) Uani 1 1 d GU . .
H15A H 0.1165 -0.2806 0.1997 0.057 Uiso 1 1 calc R . .
C16 C 0.1586(2) -0.1197(7) 0.1765(3) 0.040(2) Uani 1 1 d GU . .
C21 C 0.2165(4) -0.0385(13) 0.0401(5) 0.074(2) Uani 1 1 d U . .
H21A H 0.1899 -0.1063 0.0417 0.111 Uiso 1 1 calc R . .
H21B H 0.2477 -0.0811 0.0571 0.111 Uiso 1 1 calc R . .
H21C H 0.2180 -0.0137 0.0000 0.111 Uiso 1 1 calc R . .
C22 C 0.2597(4) 0.2491(12) 0.0739(5) 0.069(2) Uani 1 1 d U . .
H22A H 0.2905 0.2079 0.0927 0.103 Uiso 1 1 calc R . .
H22B H 0.2534 0.3377 0.0931 0.103 Uiso 1 1 calc R . .
H22C H 0.2621 0.2681 0.0336 0.103 Uiso 1 1 calc R . .
C23 C 0.1521(2) 0.2156(8) 0.0399(3) 0.040(2) Uani 1 1 d GU . .
C24 C 0.1544(2) 0.3601(7) 0.0301(3) 0.040(2) Uani 1 1 d GU . .
H24A H 0.1828 0.4121 0.0455 0.048 Uiso 1 1 calc R . .
C25 C 0.1153(3) 0.4287(7) -0.0025(4) 0.063(3) Uani 1 1 d GU . .
H25A H 0.1169 0.5275 -0.0092 0.075 Uiso 1 1 calc R . .
C26 C 0.0738(3) 0.3528(10) -0.0251(3) 0.074(3) Uani 1 1 d GU . .
H26A H 0.0470 0.3996 -0.0474 0.088 Uiso 1 1 calc R . .
C27 C 0.0714(2) 0.2082(10) -0.0152(4) 0.072(3) Uani 1 1 d GU . .
H27A H 0.0431 0.1563 -0.0307 0.087 Uiso 1 1 calc R . .
C28 C 0.1106(3) 0.1396(7) 0.0173(4) 0.055(3) Uani 1 1 d GU . .
H28A H 0.1090 0.0408 0.0241 0.066 Uiso 1 1 calc R . .
C31 C 0.2680(5) 0.2165(11) 0.3918(6) 0.059(3) Uani 1 1 d DU . .
H31A H 0.2625 0.1681 0.4275 0.071 Uiso 1 1 calc R . .
H31B H 0.3029 0.2458 0.3979 0.071 Uiso 1 1 calc R . .
C32 C 0.2399(6) 0.3470(11) 0.3898(7) 0.074(3) Uani 1 1 d DU . .
H32A H 0.2054 0.3126 0.3806 0.088 Uiso 1 1 calc R . .
C33 C 0.2384(5) 0.4352(13) 0.4423(6) 0.077(2) Uani 1 1 d DU . .
H33A H 0.2339 0.3736 0.4746 0.115 Uiso 1 1 calc R . .
H33B H 0.2110 0.5020 0.4352 0.115 Uiso 1 1 calc R . .
H33C H 0.2692 0.4875 0.4515 0.115 Uiso 1 1 calc R . .
C34 C 0.2439(5) 0.4477(14) 0.3419(6) 0.077(2) Uani 1 1 d DU . .
H34A H 0.2275 0.4073 0.3058 0.115 Uiso 1 1 calc R . .
H34B H 0.2785 0.4643 0.3392 0.115 Uiso 1 1 calc R . .
H34C H 0.2282 0.5374 0.3492 0.115 Uiso 1 1 calc R . .
C35 C 0.2125(4) -0.1693(14) 0.3817(5) 0.051(3) Uani 1 1 d U . .
H35A H 0.2236 -0.1600 0.4234 0.061 Uiso 1 1 calc R . .
H35B H 0.2350 -0.2334 0.3651 0.061 Uiso 1 1 calc R . .
C36 C 0.1599(4) -0.2234(12) 0.3697(6) 0.050(3) Uani 1 1 d U . .
H36A H 0.1549 -0.2808 0.3343 0.060 Uiso 1 1 calc R . .
H36B H 0.1524 -0.2826 0.4019 0.060 Uiso 1 1 calc R . .
C37 C 0.1284(4) -0.0989(12) 0.3632(6) 0.051(3) Uani 1 1 d U . .
H37A H 0.1210 -0.0649 0.4007 0.061 Uiso 1 1 calc R . .
H37B H 0.0974 -0.1174 0.3374 0.061 Uiso 1 1 calc R . .
C38 C 0.1616(4) 0.0074(13) 0.3362(6) 0.044(3) Uani 1 1 d U . .
H38A H 0.1539 0.0045 0.2939 0.052 Uiso 1 1 calc R . .
H38B H 0.1559 0.1047 0.3492 0.052 Uiso 1 1 calc R . .
C41 C 0.4498(2) -0.0238(7) 0.3631(3) 0.033(2) Uani 1 1 d GU . .
C42 C 0.4516(2) 0.1216(6) 0.3553(4) 0.039(2) Uani 1 1 d GU . .
C43 C 0.4925(3) 0.1830(6) 0.3373(4) 0.047(3) Uani 1 1 d GU . .
H43A H 0.4937 0.2824 0.3320 0.056 Uiso 1 1 calc R . .
C44 C 0.5315(2) 0.0988(8) 0.3271(4) 0.052(3) Uani 1 1 d GU . .
H44A H 0.5594 0.1407 0.3148 0.062 Uiso 1 1 calc R . .
C45 C 0.5297(2) -0.0467(8) 0.3348(4) 0.052(3) Uani 1 1 d GU . .
H45A H 0.5564 -0.1042 0.3278 0.062 Uiso 1 1 calc R . .
C46 C 0.4889(2) -0.1080(5) 0.3529(3) 0.030(2) Uani 1 1 d GU . .
C51 C 0.4167(4) 0.0780(12) 0.4939(5) 0.072(2) Uani 1 1 d U . .
H51A H 0.3901 0.1428 0.4791 0.108 Uiso 1 1 calc R . .
H51B H 0.4480 0.1170 0.4862 0.108 Uiso 1 1 calc R . .
H51C H 0.4177 0.0662 0.5353 0.108 Uiso 1 1 calc R . .
C52 C 0.3479(4) -0.1726(13) 0.4690(5) 0.074(2) Uani 1 1 d U . .
H52A H 0.3458 -0.2745 0.4615 0.111 Uiso 1 1 calc R . .
H52B H 0.3216 -0.1240 0.4439 0.111 Uiso 1 1 calc R . .
H52C H 0.3445 -0.1547 0.5091 0.111 Uiso 1 1 calc R . .
C53 C 0.4594(3) -0.2078(8) 0.4947(3) 0.037(2) Uani 1 1 d GU . .
C54 C 0.5021(3) -0.1435(7) 0.5211(4) 0.051(3) Uani 1 1 d GU . .
H54A H 0.5064 -0.0444 0.5176 0.062 Uiso 1 1 calc R . .
C55 C 0.5386(3) -0.2242(10) 0.5529(4) 0.065(2) Uani 1 1 d GU . .
H55A H 0.5678 -0.1802 0.5710 0.078 Uiso 1 1 calc R . .
C56 C 0.5324(4) -0.3692(10) 0.5581(4) 0.091(6) Uani 1 1 d G . .
H56A H 0.5573 -0.4243 0.5798 0.110 Uiso 1 1 calc R . .
C57 C 0.4897(4) -0.4335(6) 0.5316(4) 0.085(5) Uani 1 1 d G . .
H57A H 0.4854 -0.5326 0.5352 0.102 Uiso 1 1 calc R . .
C58 C 0.4532(3) -0.3529(8) 0.4999(4) 0.065(4) Uani 1 1 d G . .
H58A H 0.4240 -0.3968 0.4818 0.078 Uiso 1 1 calc R . .
C121 C 0.1223(5) 0.2670(13) 0.1743(6) 0.047(3) Uiso 1 1 d . . .
H12A H 0.1499 0.2922 0.1531 0.057 Uiso 1 1 calc R . .
C122 C 0.1346(5) 0.3326(13) 0.2354(5) 0.062(4) Uani 1 1 d . . .
H12B H 0.1681 0.3069 0.2521 0.093 Uiso 1 1 calc R . .
H12C H 0.1116 0.2964 0.2598 0.093 Uiso 1 1 calc R . .
H12D H 0.1318 0.4358 0.2328 0.093 Uiso 1 1 calc R . .
C123 C 0.0766(5) 0.3358(16) 0.1429(7) 0.072(5) Uani 1 1 d . . .
H12E H 0.0654 0.2835 0.1075 0.108 Uiso 1 1 calc R . .
H12F H 0.0838 0.4338 0.1335 0.108 Uiso 1 1 calc R . .
H12G H 0.0508 0.3348 0.1673 0.108 Uiso 1 1 calc R . .
C161 C 0.2001(5) -0.2246(14) 0.1675(6) 0.053(3) Uani 1 1 d . . .
H16A H 0.2252 -0.1696 0.1503 0.064 Uiso 1 1 calc R . .
C162 C 0.1888(5) -0.3520(13) 0.1318(5) 0.058(4) Uani 1 1 d . . .
H16B H 0.2190 -0.4051 0.1300 0.086 Uiso 1 1 calc R . .
H16C H 0.1742 -0.3237 0.0930 0.086 Uiso 1 1 calc R . .
H16D H 0.1656 -0.4115 0.1487 0.086 Uiso 1 1 calc R . .
C163 C 0.2242(4) -0.2706(13) 0.2279(6) 0.048(3) Uani 1 1 d . . .
H16E H 0.2517 -0.3343 0.2247 0.072 Uiso 1 1 calc R . .
H16F H 0.2000 -0.3197 0.2472 0.072 Uiso 1 1 calc R . .
H16G H 0.2362 -0.1870 0.2502 0.072 Uiso 1 1 calc R . .
C421 C 0.4071(4) 0.2140(10) 0.3608(5) 0.029(2) Uani 1 1 d . . .
H42A H 0.3842 0.1595 0.3817 0.034 Uiso 1 1 calc R . .
C422 C 0.3790(5) 0.2619(12) 0.3021(6) 0.046(3) Uani 1 1 d . . .
H42B H 0.3661 0.1787 0.2800 0.069 Uiso 1 1 calc R . .
H42C H 0.4014 0.3133 0.2808 0.069 Uiso 1 1 calc R . .
H42D H 0.3519 0.3239 0.3083 0.069 Uiso 1 1 calc R . .
C423 C 0.4256(5) 0.3458(17) 0.3972(9) 0.093(6) Uani 1 1 d . . .
H42E H 0.4509 0.3170 0.4287 0.139 Uiso 1 1 calc R . .
H42F H 0.3981 0.3889 0.4128 0.139 Uiso 1 1 calc R . .
H42G H 0.4393 0.4145 0.3729 0.139 Uiso 1 1 calc R . .
C461 C 0.4869(4) -0.2740(13) 0.3561(5) 0.043(3) Uani 1 1 d . . .
H46A H 0.4593 -0.3015 0.3768 0.051 Uiso 1 1 calc R . .
C462 C 0.4767(5) -0.3327(12) 0.2957(6) 0.062(4) Uani 1 1 d . . .
H46B H 0.4725 -0.4354 0.2972 0.093 Uiso 1 1 calc R . .
H46C H 0.5043 -0.3109 0.2754 0.093 Uiso 1 1 calc R . .
H46D H 0.4468 -0.2897 0.2753 0.093 Uiso 1 1 calc R . .
C463 C 0.5353(5) -0.3353(15) 0.3894(6) 0.064(4) Uani 1 1 d . . .
H46E H 0.5314 -0.4369 0.3955 0.096 Uiso 1 1 calc R . .
H46F H 0.5429 -0.2877 0.4266 0.096 Uiso 1 1 calc R . .
H46G H 0.5621 -0.3197 0.3671 0.096 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.701(8) . ?
Al1 O4 1.769(8) . ?
Al1 O5 1.904(8) . ?
Al1 C1 2.013(12) . ?
Al2 O2 1.668(8) . ?
Al2 O3 1.723(7) . ?
Al2 O6 1.872(7) . ?
Al2 C31 1.920(12) . ?
Si1 O2 1.624(7) . ?
Si1 O1 1.631(8) . ?
Si1 N1 1.738(11) . ?
Si1 H1 1.43(3) . ?
Si2 N1 1.713(10) . ?
Si2 C21 1.769(12) . ?
Si2 C23 1.874(6) . ?
Si2 C22 1.969(13) . ?
Si3 O4 1.572(8) . ?
Si3 O3 1.579(7) . ?
Si3 N2 1.753(9) . ?
Si3 H3 1.45(3) . ?
Si4 N2 1.762(10) . ?
Si4 C52 1.772(12) . ?
Si4 C53 1.885(7) . ?
Si4 C51 1.989(12) . ?
O5 C5 1.448(12) . ?
O5 C8 1.541(11) . ?
O6 C38 1.383(12) . ?
O6 C35 1.462(13) . ?
N1 C11 1.488(11) . ?
N2 C41 1.434(10) . ?
C1 C2 1.520(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.573(18) . ?
C2 C3 1.602(18) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.462(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.547(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.452(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 C121 1.493(13) . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C161 1.554(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C31 C32 1.456(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.495(18) . ?
C32 C33 1.499(17) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.527(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.458(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.559(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C421 1.530(11) . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C461 1.574(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C121 C123 1.514(17) . ?
C121 C122 1.559(17) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C162 1.476(17) . ?
C161 C163 1.542(19) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C421 C422 1.551(16) . ?
C421 C423 1.555(17) . ?
C421 H42A 1.0000 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C422 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C423 H42G 0.9800 . ?
C461 C462 1.517(19) . ?
C461 C463 1.557(15) . ?
C461 H46A 1.0000 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C462 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C463 H46G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 114.8(4) . . ?
O1 Al1 O5 100.0(4) . . ?
O4 Al1 O5 97.8(4) . . ?
O1 Al1 C1 109.5(4) . . ?
O4 Al1 C1 124.1(5) . . ?
O5 Al1 C1 106.6(5) . . ?
O2 Al2 O3 114.6(4) . . ?
O2 Al2 O6 101.3(4) . . ?
O3 Al2 O6 101.0(3) . . ?
O2 Al2 C31 118.6(5) . . ?
O3 Al2 C31 116.6(5) . . ?
O6 Al2 C31 100.1(5) . . ?
O2 Si1 O1 113.2(4) . . ?
O2 Si1 N1 112.0(4) . . ?
O1 Si1 N1 105.7(4) . . ?
O2 Si1 H1 123(3) . . ?
O1 Si1 H1 104(3) . . ?
N1 Si1 H1 97(3) . . ?
N1 Si2 C21 114.5(6) . . ?
N1 Si2 C23 115.4(5) . . ?
C21 Si2 C23 110.3(5) . . ?
N1 Si2 C22 105.8(6) . . ?
C21 Si2 C22 108.1(5) . . ?
C23 Si2 C22 101.5(4) . . ?
O4 Si3 O3 112.1(4) . . ?
O4 Si3 N2 107.9(4) . . ?
O3 Si3 N2 114.2(5) . . ?
O4 Si3 H3 100(4) . . ?
O3 Si3 H3 113(4) . . ?
N2 Si3 H3 108(4) . . ?
N2 Si4 C52 112.6(5) . . ?
N2 Si4 C53 113.1(4) . . ?
C52 Si4 C53 114.0(5) . . ?
N2 Si4 C51 109.2(5) . . ?
C52 Si4 C51 107.8(6) . . ?
C53 Si4 C51 99.1(5) . . ?
Si1 O1 Al1 158.3(5) . . ?
Si1 O2 Al2 147.6(5) . . ?
Si3 O3 Al2 159.0(5) . . ?
Si3 O4 Al1 145.9(5) . . ?
C5 O5 C8 109.1(7) . . ?
C5 O5 Al1 130.4(6) . . ?
C8 O5 Al1 120.5(6) . . ?
C38 O6 C35 110.5(7) . . ?
C38 O6 Al2 122.9(6) . . ?
C35 O6 Al2 126.2(6) . . ?
C11 N1 Si2 118.2(7) . . ?
C11 N1 Si1 120.2(6) . . ?
Si2 N1 Si1 121.5(6) . . ?
C41 N2 Si3 120.6(6) . . ?
C41 N2 Si4 120.0(7) . . ?
Si3 N2 Si4 119.1(5) . . ?
C2 C1 Al1 115.7(9) . . ?
C2 C1 H1A 108.4 . . ?
Al1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Al1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C4 103.4(11) . . ?
C1 C2 C3 103.3(11) . . ?
C4 C2 C3 108.6(12) . . ?
C1 C2 H2A 113.5 . . ?
C4 C2 H2A 113.5 . . ?
C3 C2 H2A 113.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 C6 105.8(9) . . ?
O5 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
O5 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C5 C6 C7 100.6(10) . . ?
C5 C6 H6A 111.7 . . ?
C7 C6 H6A 111.7 . . ?
C5 C6 H6B 111.7 . . ?
C7 C6 H6B 111.7 . . ?
H6A C6 H6B 109.4 . . ?
C8 C7 C6 105.6(9) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 O5 101.5(8) . . ?
C7 C8 H8A 111.5 . . ?
O5 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
O5 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 121.1(6) . . ?
C16 C11 N1 118.9(6) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C121 117.6(7) . . ?
C11 C12 C121 122.1(7) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C161 115.1(7) . . ?
C11 C16 C161 124.9(7) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 Si2 121.7(5) . . ?
C28 C23 Si2 118.2(5) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C23 C28 H28A 120.0 . . ?
C32 C31 Al2 126.6(10) . . ?
C32 C31 H31A 105.7 . . ?
Al2 C31 H31A 105.7 . . ?
C32 C31 H31B 105.7 . . ?
Al2 C31 H31B 105.7 . . ?
H31A C31 H31B 106.1 . . ?
C31 C32 C34 117.7(13) . . ?
C31 C32 C33 121.7(13) . . ?
C34 C32 C33 106.6(10) . . ?
C31 C32 H32A 102.6 . . ?
C34 C32 H32A 102.6 . . ?
C33 C32 H32A 102.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 C36 103.5(9) . . ?
O6 C35 H35A 111.1 . . ?
C36 C35 H35A 111.0 . . ?
O6 C35 H35B 111.1 . . ?
C36 C35 H35B 111.1 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 106.5(9) . . ?
C37 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C36 C37 C38 100.7(9) . . ?
C36 C37 H37A 111.6 . . ?
C38 C37 H37A 111.6 . . ?
C36 C37 H37B 111.6 . . ?
C38 C37 H37B 111.6 . . ?
H37A C37 H37B 109.4 . . ?
O6 C38 C37 108.0(9) . . ?
O6 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
O6 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N2 120.6(6) . . ?
C46 C41 N2 119.4(6) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C421 119.1(6) . . ?
C41 C42 C421 120.6(6) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C461 117.8(6) . . ?
C41 C46 C461 122.0(6) . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 Si4 124.0(5) . . ?
C58 C53 Si4 115.8(5) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C53 C58 H58A 120.0 . . ?
C12 C121 C123 115.2(11) . . ?
C12 C121 C122 110.7(10) . . ?
C123 C121 C122 109.4(11) . . ?
C12 C121 H12A 107.0 . . ?
C123 C121 H12A 107.0 . . ?
C122 C121 H12A 107.0 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C162 C161 C163 108.8(11) . . ?
C162 C161 C16 120.0(10) . . ?
C163 C161 C16 106.3(10) . . ?
C162 C161 H16A 107.1 . . ?
C163 C161 H16A 107.0 . . ?
C16 C161 H16A 107.0 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C42 C421 C422 113.1(9) . . ?
C42 C421 C423 107.6(8) . . ?
C422 C421 C423 109.7(11) . . ?
C42 C421 H42A 108.8 . . ?
C422 C421 H42A 108.8 . . ?
C423 C421 H42A 108.8 . . ?
C421 C422 H42B 109.5 . . ?
C421 C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C421 C422 H42D 109.5 . . ?
H42B C422 H42D 109.5 . . ?
H42C C422 H42D 109.5 . . ?
C421 C423 H42E 109.5 . . ?
C421 C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C421 C423 H42G 109.5 . . ?
H42E C423 H42G 109.5 . . ?
H42F C423 H42G 109.5 . . ?
C462 C461 C463 111.3(10) . . ?
C462 C461 C46 108.8(8) . . ?
C463 C461 C46 111.3(10) . . ?
C462 C461 H46A 108.5 . . ?
C463 C461 H46A 108.5 . . ?
C46 C461 H46A 108.5 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C462 H46D 109.5 . . ?
H46B C462 H46D 109.5 . . ?
H46C C462 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C461 C463 H46G 109.5 . . ?
H46E C463 H46G 109.5 . . ?
H46F C463 H46G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_10
_audit_block_doi                 10.5517/cc1kf538
_database_code_depnum_ccdc_archive 'CCDC 1442619'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H103 Al2 N3 O8 Si6'
_chemical_formula_weight         1313.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6280(9)
_cell_length_b                   25.7705(17)
_cell_length_c                   23.4218(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.117(6)
_cell_angle_gamma                90.00
_cell_volume                     7479.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5601
_cell_measurement_theta_min      3.5090
_cell_measurement_theta_max      26.5520

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40158
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14677
_reflns_number_gt                10696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0981P)²+7.2562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14677
_refine_ls_number_parameters     906
_refine_ls_number_restraints     600
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.19894(8) 0.67209(4) 0.28321(4) 0.0225(3) Uani 1 1 d . . .
Al2 Al -0.00775(8) 0.58573(4) 0.21596(5) 0.0224(2) Uani 1 1 d . . .
Si1 Si 0.11491(8) 0.57210(4) 0.33825(4) 0.0267(2) Uani 1 1 d . . .
H1 H 0.053(3) 0.5864(12) 0.3766(14) 0.017(9) Uiso 1 1 d . . .
Si2 Si -0.03602(8) 0.70460(4) 0.24280(4) 0.0238(2) Uani 1 1 d . . .
H2 H -0.056(3) 0.7345(13) 0.1939(14) 0.019(9) Uiso 1 1 d . . .
Si3 Si 0.20199(8) 0.61197(4) 0.17052(4) 0.0226(2) Uani 1 1 d . . .
H3 H 0.269(3) 0.5673(15) 0.1801(16) 0.037(11) Uiso 1 1 d . . .
Si4 Si 0.14902(9) 0.45728(4) 0.36046(5) 0.0332(3) Uani 1 1 d . . .
Si5 Si -0.07245(9) 0.76101(4) 0.35547(4) 0.0289(3) Uani 1 1 d . . .
Si6 Si 0.11581(8) 0.61290(4) 0.04042(4) 0.0251(2) Uani 1 1 d . . .
O1 O 0.1886(2) 0.61990(10) 0.32668(11) 0.0352(7) Uani 1 1 d . A .
O2 O 0.0360(2) 0.55260(10) 0.27980(11) 0.0296(6) Uani 1 1 d . A .
O3 O -0.0631(2) 0.64518(10) 0.22557(11) 0.0300(6) Uani 1 1 d . A .
O4 O 0.08865(19) 0.71232(10) 0.27402(11) 0.0286(6) Uani 1 1 d . A .
O5 O 0.2400(2) 0.65498(10) 0.22002(10) 0.0295(6) Uani 1 1 d . A .
O6 O 0.08258(19) 0.58912(10) 0.17022(10) 0.0272(6) Uani 1 1 d . A .
N1 N 0.1970(2) 0.52039(12) 0.36677(12) 0.0275(7) Uani 1 1 d . A .
N2 N -0.1146(2) 0.72913(12) 0.28966(13) 0.0248(7) Uani 1 1 d . A .
N3 N 0.2009(2) 0.63764(11) 0.10180(11) 0.0215(6) Uani 1 1 d . A .
C1 C 0.0141(4) 0.4540(2) 0.3809(2) 0.0585(14) Uani 1 1 d . A .
H1A H -0.0359 0.4773 0.3558 0.088 Uiso 1 1 calc R . .
H1B H 0.0202 0.4646 0.4216 0.088 Uiso 1 1 calc R . .
H1C H -0.0133 0.4184 0.3761 0.088 Uiso 1 1 calc R . .
C2 C 0.2439(4) 0.41538(18) 0.4116(2) 0.0536(13) Uani 1 1 d . A .
H2A H 0.2584 0.4313 0.4503 0.080 Uiso 1 1 calc R . .
H2B H 0.3117 0.4117 0.3975 0.080 Uiso 1 1 calc R . .
H2C H 0.2114 0.3811 0.4139 0.080 Uiso 1 1 calc R . .
C3 C 0.1300(3) 0.43079(16) 0.28427(18) 0.0329(9) Uani 1 1 d . A .
C4 C 0.0812(3) 0.38236(17) 0.2728(2) 0.0425(11) Uani 1 1 d . . .
H4A H 0.0634 0.3632 0.3043 0.051 Uiso 1 1 calc R A .
C5 C 0.0577(4) 0.36119(19) 0.2178(2) 0.0502(12) Uani 1 1 d . A .
H5A H 0.0232 0.3284 0.2116 0.060 Uiso 1 1 calc R . .
C6 C 0.0850(4) 0.3882(2) 0.1717(2) 0.0496(12) Uani 1 1 d . . .
H6A H 0.0708 0.3737 0.1337 0.060 Uiso 1 1 calc R A .
C7 C 0.1328(4) 0.43630(18) 0.18101(19) 0.0422(11) Uani 1 1 d . A .
H7A H 0.1504 0.4551 0.1492 0.051 Uiso 1 1 calc R . .
C8 C 0.1555(3) 0.45749(16) 0.23653(18) 0.0349(9) Uani 1 1 d . . .
H8A H 0.1889 0.4906 0.2423 0.042 Uiso 1 1 calc R A .
C11 C 0.2967(3) 0.53396(15) 0.40644(15) 0.0291(9) Uani 1 1 d . . .
C12 C 0.2933(4) 0.55504(18) 0.46141(16) 0.0418(11) Uani 1 1 d . A .
C13 C 0.3890(5) 0.5745(2) 0.49506(19) 0.0567(14) Uani 1 1 d . . .
H13A H 0.3870 0.5905 0.5314 0.068 Uiso 1 1 calc R A .
C14 C 0.4847(4) 0.5710(2) 0.4766(2) 0.0564(14) Uani 1 1 d . A .
H14A H 0.5482 0.5856 0.4994 0.068 Uiso 1 1 calc R . .
C15 C 0.4896(4) 0.54667(18) 0.42554(19) 0.0444(11) Uani 1 1 d . . .
H15A H 0.5576 0.5424 0.4145 0.053 Uiso 1 1 calc R A .
C16 C 0.3970(3) 0.52785(16) 0.38919(16) 0.0318(9) Uani 1 1 d . A .
C21 C -0.1922(4) 0.77493(19) 0.3889(2) 0.0465(11) Uani 1 1 d . A .
H21A H -0.2370 0.7437 0.3872 0.070 Uiso 1 1 calc R . .
H21B H -0.2345 0.8031 0.3674 0.070 Uiso 1 1 calc R . .
H21C H -0.1679 0.7853 0.4295 0.070 Uiso 1 1 calc R . .
C22 C 0.0223(4) 0.72016(18) 0.40699(18) 0.0431(11) Uani 1 1 d . A .
H22A H -0.0154 0.6891 0.4167 0.065 Uiso 1 1 calc R . .
H22B H 0.0495 0.7400 0.4425 0.065 Uiso 1 1 calc R . .
H22C H 0.0829 0.7098 0.3889 0.065 Uiso 1 1 calc R . .
C23 C -0.0068(3) 0.82581(16) 0.34700(16) 0.0314(9) Uani 1 1 d . A .
C24 C -0.0205(4) 0.86721(17) 0.38332(18) 0.0397(10) Uani 1 1 d . . .
H24A H -0.0626 0.8620 0.4124 0.048 Uiso 1 1 calc R A .
C25 C 0.0250(4) 0.91561(18) 0.3787(2) 0.0477(12) Uani 1 1 d . A .
H25A H 0.0137 0.9430 0.4040 0.057 Uiso 1 1 calc R . .
C26 C 0.0867(4) 0.92377(17) 0.3369(2) 0.0450(11) Uani 1 1 d . . .
H26A H 0.1176 0.9569 0.3331 0.054 Uiso 1 1 calc R A .
C27 C 0.1032(4) 0.88362(17) 0.3008(2) 0.0441(11) Uani 1 1 d . A .
H27A H 0.1469 0.8890 0.2725 0.053 Uiso 1 1 calc R . .
C28 C 0.0567(3) 0.83566(17) 0.30542(18) 0.0377(10) Uani 1 1 d . . .
H28A H 0.0682 0.8086 0.2797 0.045 Uiso 1 1 calc R A .
C31 C -0.2308(3) 0.72551(15) 0.26752(16) 0.0295(9) Uani 1 1 d . . .
C32 C -0.2838(3) 0.76515(16) 0.23160(18) 0.0359(10) Uani 1 1 d . A .
C34 C -0.4515(4) 0.7180(2) 0.2247(2) 0.0530(13) Uani 1 1 d . A .
H34A H -0.5270 0.7154 0.2103 0.064 Uiso 1 1 calc R . .
C33 C -0.3962(4) 0.76025(19) 0.2111(2) 0.0481(12) Uani 1 1 d . . .
H33A H -0.4339 0.7869 0.1875 0.058 Uiso 1 1 calc R A .
C35 C -0.3985(3) 0.67919(18) 0.2594(2) 0.0444(11) Uani 1 1 d . . .
H35A H -0.4382 0.6501 0.2686 0.053 Uiso 1 1 calc R A .
C36 C -0.2875(3) 0.68179(16) 0.28117(17) 0.0335(9) Uani 1 1 d . A .
C41 C 0.1218(3) 0.54076(16) 0.04019(18) 0.0397(10) Uani 1 1 d . A .
H41A H 0.1970 0.5296 0.0439 0.060 Uiso 1 1 calc R . .
H41B H 0.0793 0.5276 0.0036 0.060 Uiso 1 1 calc R . .
H41C H 0.0923 0.5272 0.0729 0.060 Uiso 1 1 calc R . .
C42 C 0.1595(3) 0.63850(19) -0.02586(17) 0.0425(11) Uani 1 1 d . A .
H42A H 0.2336 0.6274 -0.0259 0.064 Uiso 1 1 calc R . .
H42B H 0.1562 0.6765 -0.0258 0.064 Uiso 1 1 calc R . .
H42C H 0.1115 0.6251 -0.0607 0.064 Uiso 1 1 calc R . .
C43 C -0.0310(3) 0.63156(15) 0.03237(15) 0.0275(8) Uani 1 1 d . A .
C44 C -0.1038(3) 0.60909(18) -0.01353(17) 0.0392(10) Uani 1 1 d . . .
H44A H -0.0783 0.5838 -0.0372 0.047 Uiso 1 1 calc R A .
C45 C -0.2121(4) 0.6226(2) -0.0256(2) 0.0510(13) Uani 1 1 d . A .
H45A H -0.2596 0.6072 -0.0574 0.061 Uiso 1 1 calc R . .
C46 C -0.2499(4) 0.6585(2) 0.0090(2) 0.0507(12) Uani 1 1 d . . .
H46A H -0.3239 0.6681 0.0008 0.061 Uiso 1 1 calc R A .
C47 C -0.1814(4) 0.68046(19) 0.0552(2) 0.0469(11) Uani 1 1 d . A .
H47A H -0.2081 0.7049 0.0794 0.056 Uiso 1 1 calc R . .
C48 C -0.0723(3) 0.66692(16) 0.06672(18) 0.0349(9) Uani 1 1 d . . .
H48A H -0.0255 0.6823 0.0988 0.042 Uiso 1 1 calc R A .
C51 C 0.2865(3) 0.67247(15) 0.09350(14) 0.0249(8) Uani 1 1 d . . .
C52 C 0.2722(3) 0.72609(15) 0.09708(16) 0.0306(9) Uani 1 1 d . A .
C53 C 0.3505(3) 0.75907(17) 0.08313(18) 0.0383(10) Uani 1 1 d . . .
H53A H 0.3397 0.7955 0.0837 0.046 Uiso 1 1 calc R A .
C54 C 0.4439(4) 0.73985(19) 0.0684(2) 0.0451(11) Uani 1 1 d . A .
H54A H 0.4959 0.7629 0.0581 0.054 Uiso 1 1 calc R . .
C55 C 0.4607(3) 0.68738(18) 0.06879(18) 0.0408(11) Uani 1 1 d . . .
H55A H 0.5264 0.6745 0.0602 0.049 Uiso 1 1 calc R A .
C56 C 0.3841(3) 0.65207(16) 0.08136(16) 0.0293(9) Uani 1 1 d . A .
O7 O 0.310(2) 0.7113(8) 0.3281(12) 0.032(4) Uani 0.611(19) 1 d PDU A 2
C61 C 0.2961(11) 0.7574(7) 0.3624(6) 0.042(3) Uani 0.611(19) 1 d PDU A 2
H61A H 0.3086 0.7895 0.3416 0.051 Uiso 0.611(19) 1 calc PR A 2
H61B H 0.2228 0.7585 0.3716 0.051 Uiso 0.611(19) 1 calc PR A 2
C62 C 0.3792(11) 0.7507(6) 0.4159(6) 0.068(4) Uani 0.611(19) 1 d PDU A 2
H62A H 0.3499 0.7311 0.4457 0.081 Uiso 0.611(19) 1 calc PR A 2
H62B H 0.4057 0.7848 0.4323 0.081 Uiso 0.611(19) 1 calc PR A 2
C63 C 0.4696(8) 0.7204(5) 0.3962(6) 0.062(3) Uani 0.611(19) 1 d PDU A 2
H63A H 0.5154 0.7434 0.3774 0.074 Uiso 0.611(19) 1 calc PR A 2
H63B H 0.5153 0.7022 0.4292 0.074 Uiso 0.611(19) 1 calc PR A 2
C64 C 0.4092(10) 0.6837(6) 0.3545(6) 0.048(3) Uani 0.611(19) 1 d PDU A 2
H64A H 0.4512 0.6740 0.3245 0.057 Uiso 0.611(19) 1 calc PR A 2
H64B H 0.3920 0.6518 0.3745 0.057 Uiso 0.611(19) 1 calc PR A 2
O7A O 0.310(4) 0.7047(14) 0.3288(19) 0.033(4) Uani 0.389(19) 1 d PDU A 1
C61A C 0.3183(19) 0.7566(11) 0.3475(11) 0.058(5) Uani 0.389(19) 1 d PDU A 1
H61C H 0.2506 0.7672 0.3596 0.070 Uiso 0.389(19) 1 calc PR A 1
H61D H 0.3292 0.7794 0.3150 0.070 Uiso 0.389(19) 1 calc PR A 1
C62A C 0.4136(19) 0.7628(7) 0.3989(9) 0.061(5) Uani 0.389(19) 1 d PDU A 1
H62C H 0.4794 0.7754 0.3862 0.073 Uiso 0.389(19) 1 calc PR A 1
H62D H 0.3958 0.7861 0.4293 0.073 Uiso 0.389(19) 1 calc PR A 1
C63A C 0.4245(19) 0.7071(6) 0.4188(9) 0.064(5) Uani 0.389(19) 1 d PDU A 1
H63C H 0.5006 0.6995 0.4364 0.077 Uiso 0.389(19) 1 calc PR A 1
H63D H 0.3796 0.7008 0.4484 0.077 Uiso 0.389(19) 1 calc PR A 1
C64A C 0.390(2) 0.6753(9) 0.3702(11) 0.059(5) Uani 0.389(19) 1 d PDU A 1
H64C H 0.3575 0.6430 0.3820 0.071 Uiso 0.389(19) 1 calc PR A 1
H64D H 0.4523 0.6657 0.3522 0.071 Uiso 0.389(19) 1 calc PR A 1
C121 C 0.1920(4) 0.5549(2) 0.48724(18) 0.0537(14) Uani 1 1 d . . .
H12A H 0.1319 0.5410 0.4570 0.064 Uiso 1 1 calc R A .
C122 C 0.2070(5) 0.5177(3) 0.5400(2) 0.091(2) Uani 1 1 d . A .
H12B H 0.1376 0.5128 0.5521 0.136 Uiso 1 1 calc R . .
H12C H 0.2591 0.5327 0.5723 0.136 Uiso 1 1 calc R . .
H12D H 0.2338 0.4842 0.5291 0.136 Uiso 1 1 calc R . .
C123 C 0.1598(5) 0.6089(3) 0.5035(2) 0.083(2) Uani 1 1 d . A .
H12E H 0.1503 0.6314 0.4691 0.124 Uiso 1 1 calc R . .
H12F H 0.2165 0.6232 0.5340 0.124 Uiso 1 1 calc R . .
H12G H 0.0919 0.6070 0.5178 0.124 Uiso 1 1 calc R . .
C161 C 0.4079(3) 0.50174(17) 0.33299(16) 0.0352(10) Uani 1 1 d . . .
H16A H 0.3375 0.4847 0.3167 0.042 Uiso 1 1 calc R A .
C162 C 0.4957(5) 0.4596(2) 0.3412(2) 0.0657(16) Uani 1 1 d . A .
H16B H 0.4816 0.4343 0.3701 0.099 Uiso 1 1 calc R . .
H16C H 0.5665 0.4756 0.3547 0.099 Uiso 1 1 calc R . .
H16D H 0.4950 0.4420 0.3041 0.099 Uiso 1 1 calc R . .
C163 C 0.4299(4) 0.5415(2) 0.28899(19) 0.0524(13) Uani 1 1 d . A .
H16E H 0.3721 0.5674 0.2827 0.079 Uiso 1 1 calc R . .
H16F H 0.4328 0.5241 0.2521 0.079 Uiso 1 1 calc R . .
H16G H 0.4991 0.5586 0.3037 0.079 Uiso 1 1 calc R . .
C321 C -0.2270(4) 0.81335(17) 0.21590(19) 0.0410(10) Uani 1 1 d . . .
H32A H -0.1481 0.8084 0.2313 0.049 Uiso 1 1 calc R A .
C322 C -0.2408(5) 0.8213(2) 0.1502(2) 0.0663(16) Uani 1 1 d . A .
H32B H -0.2126 0.7910 0.1327 0.099 Uiso 1 1 calc R . .
H32C H -0.2010 0.8523 0.1424 0.099 Uiso 1 1 calc R . .
H32D H -0.3175 0.8256 0.1333 0.099 Uiso 1 1 calc R . .
C323 C -0.2610(4) 0.86217(19) 0.2446(2) 0.0574(14) Uani 1 1 d . A .
H32E H -0.2503 0.8569 0.2867 0.086 Uiso 1 1 calc R . .
H32F H -0.3373 0.8694 0.2291 0.086 Uiso 1 1 calc R . .
H32G H -0.2171 0.8916 0.2363 0.086 Uiso 1 1 calc R . .
C361 C -0.2335(4) 0.63696(17) 0.31816(19) 0.0429(11) Uani 1 1 d . . .
H36A H -0.1541 0.6438 0.3272 0.051 Uiso 1 1 calc R A .
C362 C -0.2516(4) 0.58535(18) 0.2854(2) 0.0541(13) Uani 1 1 d . A .
H36B H -0.2288 0.5886 0.2479 0.081 Uiso 1 1 calc R . .
H36C H -0.3283 0.5763 0.2789 0.081 Uiso 1 1 calc R . .
H36D H -0.2092 0.5581 0.3085 0.081 Uiso 1 1 calc R . .
C363 C -0.2724(5) 0.6321(2) 0.3762(2) 0.0626(14) Uani 1 1 d . A .
H36E H -0.2568 0.6644 0.3983 0.094 Uiso 1 1 calc R . .
H36F H -0.2349 0.6032 0.3986 0.094 Uiso 1 1 calc R . .
H36G H -0.3504 0.6257 0.3685 0.094 Uiso 1 1 calc R . .
C521 C 0.1728(3) 0.74974(16) 0.11496(18) 0.0357(10) Uani 1 1 d . . .
H52A H 0.1299 0.7205 0.1270 0.043 Uiso 1 1 calc R A .
C522 C 0.1006(4) 0.77714(19) 0.0639(2) 0.0556(13) Uani 1 1 d . A .
H52B H 0.0773 0.7522 0.0324 0.083 Uiso 1 1 calc R . .
H52C H 0.1411 0.8053 0.0499 0.083 Uiso 1 1 calc R . .
H52D H 0.0372 0.7915 0.0767 0.083 Uiso 1 1 calc R . .
C523 C 0.2029(4) 0.78581(17) 0.1674(2) 0.0459(11) Uani 1 1 d . A .
H52E H 0.2516 0.7677 0.1987 0.069 Uiso 1 1 calc R . .
H52F H 0.1374 0.7961 0.1811 0.069 Uiso 1 1 calc R . .
H52G H 0.2389 0.8167 0.1561 0.069 Uiso 1 1 calc R . .
C561 C 0.4104(3) 0.59492(16) 0.08441(17) 0.0326(9) Uani 1 1 d . . .
H56A H 0.3433 0.5759 0.0886 0.039 Uiso 1 1 calc R A .
C562 C 0.4471(4) 0.57359(19) 0.0303(2) 0.0479(12) Uani 1 1 d . A .
H56B H 0.3921 0.5812 -0.0043 0.072 Uiso 1 1 calc R . .
H56C H 0.4572 0.5360 0.0342 0.072 Uiso 1 1 calc R . .
H56D H 0.5154 0.5900 0.0265 0.072 Uiso 1 1 calc R . .
C563 C 0.4966(4) 0.58323(19) 0.13880(19) 0.0448(11) Uani 1 1 d . A .
H56E H 0.4720 0.5960 0.1734 0.067 Uiso 1 1 calc R . .
H56F H 0.5642 0.6005 0.1355 0.067 Uiso 1 1 calc R . .
H56G H 0.5085 0.5457 0.1422 0.067 Uiso 1 1 calc R . .
O8 O -0.1124(16) 0.5435(8) 0.1774(8) 0.027(2) Uani 0.599(18) 1 d PDU B 2
C65 C -0.1907(16) 0.5578(7) 0.1235(10) 0.039(3) Uani 0.599(18) 1 d PDU B 2
H65A H -0.1524 0.5698 0.0928 0.047 Uiso 0.599(18) 1 calc PR B 2
H65B H -0.2399 0.5856 0.1316 0.047 Uiso 0.599(18) 1 calc PR B 2
C66 C -0.2521(14) 0.5089(7) 0.1051(9) 0.049(3) Uani 0.599(18) 1 d PDU B 2
H66A H -0.3285 0.5170 0.0885 0.058 Uiso 0.599(18) 1 calc PR B 2
H66B H -0.2205 0.4906 0.0753 0.058 Uiso 0.599(18) 1 calc PR B 2
C67 C -0.2448(10) 0.4767(4) 0.1572(5) 0.058(3) Uani 0.599(18) 1 d PDU B 2
H67A H -0.3040 0.4848 0.1779 0.069 Uiso 0.599(18) 1 calc PR B 2
H67B H -0.2476 0.4394 0.1470 0.069 Uiso 0.599(18) 1 calc PR B 2
C68 C -0.1380(18) 0.4908(8) 0.1932(9) 0.042(4) Uani 0.599(18) 1 d PDU B 2
H68A H -0.1412 0.4891 0.2350 0.050 Uiso 0.599(18) 1 calc PR B 2
H68B H -0.0818 0.4663 0.1856 0.050 Uiso 0.599(18) 1 calc PR B 2
O8A O -0.121(2) 0.5410(12) 0.1794(12) 0.032(4) Uani 0.401(18) 1 d PDU B 1
C65A C -0.172(2) 0.5485(11) 0.1195(13) 0.041(5) Uani 0.401(18) 1 d PDU B 1
H65C H -0.1171 0.5557 0.0954 0.049 Uiso 0.401(18) 1 calc PR B 1
H65D H -0.2229 0.5780 0.1159 0.049 Uiso 0.401(18) 1 calc PR B 1
C66A C -0.229(2) 0.5006(11) 0.1009(13) 0.052(5) Uani 0.401(18) 1 d PDU B 1
H66C H -0.3072 0.5049 0.0996 0.062 Uiso 0.401(18) 1 calc PR B 1
H66D H -0.2178 0.4906 0.0616 0.062 Uiso 0.401(18) 1 calc PR B 1
C67A C -0.1877(15) 0.4638(5) 0.1404(6) 0.053(4) Uani 0.401(18) 1 d PDU B 1
H67C H -0.1313 0.4440 0.1257 0.063 Uiso 0.401(18) 1 calc PR B 1
H67D H -0.2456 0.4393 0.1453 0.063 Uiso 0.401(18) 1 calc PR B 1
C68A C -0.138(3) 0.4878(12) 0.2004(12) 0.037(4) Uani 0.401(18) 1 d PDU B 1
H68C H -0.1892 0.4874 0.2276 0.044 Uiso 0.401(18) 1 calc PR B 1
H68D H -0.0697 0.4707 0.2186 0.044 Uiso 0.401(18) 1 calc PR B 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.707(3) . ?
Al1 O4 1.716(3) . ?
Al1 O5 1.718(3) . ?
Al1 O7A 1.80(4) . ?
Al1 O7 1.88(2) . ?
Al2 O6 1.711(3) . ?
Al2 O3 1.717(3) . ?
Al2 O2 1.718(3) . ?
Al2 O8 1.813(19) . ?
Al2 O8A 1.90(3) . ?
Si1 O1 1.599(3) . ?
Si1 O2 1.610(3) . ?
Si1 N1 1.740(3) . ?
Si1 H1 1.35(3) . ?
Si2 O3 1.604(3) . ?
Si2 O4 1.615(3) . ?
Si2 N2 1.735(3) . ?
Si2 H2 1.36(3) . ?
Si3 O5 1.609(3) . ?
Si3 O6 1.618(3) . ?
Si3 N3 1.738(3) . ?
Si3 H3 1.42(4) . ?
Si4 N1 1.732(3) . ?
Si4 C1 1.859(5) . ?
Si4 C2 1.866(5) . ?
Si4 C3 1.882(4) . ?
Si5 N2 1.737(3) . ?
Si5 C22 1.855(4) . ?
Si5 C21 1.866(4) . ?
Si5 C23 1.892(4) . ?
Si6 N3 1.741(3) . ?
Si6 C41 1.861(4) . ?
Si6 C42 1.865(4) . ?
Si6 C43 1.889(4) . ?
N1 C11 1.456(5) . ?
N2 C31 1.461(5) . ?
N3 C51 1.447(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.395(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.377(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C11 C12 1.405(5) . ?
C11 C16 1.411(6) . ?
C12 C13 1.402(7) . ?
C12 C121 1.517(7) . ?
C13 C14 1.364(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.362(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15A 0.9500 . ?
C16 C161 1.508(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.396(6) . ?
C23 C28 1.399(6) . ?
C24 C25 1.386(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C31 C36 1.405(6) . ?
C31 C32 1.408(5) . ?
C32 C33 1.413(6) . ?
C32 C321 1.515(6) . ?
C34 C33 1.363(7) . ?
C34 C35 1.378(7) . ?
C34 H34A 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C36 1.398(6) . ?
C35 H35A 0.9500 . ?
C36 C361 1.524(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.383(5) . ?
C43 C44 1.398(5) . ?
C44 C45 1.386(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.374(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.372(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.395(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C51 C52 1.398(5) . ?
C51 C56 1.418(5) . ?
C52 C53 1.390(6) . ?
C52 C521 1.525(6) . ?
C53 C54 1.382(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.369(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.400(5) . ?
C55 H55A 0.9500 . ?
C56 C561 1.508(6) . ?
O7 C64 1.47(2) . ?
O7 C61 1.464(19) . ?
C61 C62 1.481(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.525(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.464(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O7A C61A 1.40(3) . ?
O7A C64A 1.47(3) . ?
C61A C62A 1.54(2) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C63A 1.51(3) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.40(3) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C121 C123 1.519(7) . ?
C121 C122 1.546(7) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.516(6) . ?
C161 C162 1.537(6) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C321 C323 1.526(6) . ?
C321 C322 1.529(6) . ?
C321 H32A 1.0000 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C361 C362 1.530(6) . ?
C361 C363 1.536(6) . ?
C361 H36A 1.0000 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
C521 C523 1.529(6) . ?
C521 C522 1.529(6) . ?
C521 H52A 1.0000 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C522 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C523 H52G 0.9800 . ?
C561 C562 1.532(5) . ?
C561 C563 1.538(6) . ?
C561 H56A 1.0000 . ?
C562 H56B 0.9800 . ?
C562 H56C 0.9800 . ?
C562 H56D 0.9800 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C563 H56G 0.9800 . ?
O8 C68 1.46(2) . ?
O8 C65 1.49(2) . ?
C65 C66 1.50(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.46(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.49(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O8A C65A 1.44(3) . ?
O8A C68A 1.49(3) . ?
C65A C66A 1.45(3) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A C67A 1.36(3) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C68A 1.55(3) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 113.42(14) . . ?
O1 Al1 O5 112.47(14) . . ?
O4 Al1 O5 114.82(13) . . ?
O1 Al1 O7A 98.9(14) . . ?
O4 Al1 O7A 108.3(13) . . ?
O5 Al1 O7A 107.4(18) . . ?
O1 Al1 O7 103.0(9) . . ?
O4 Al1 O7 104.3(7) . . ?
O5 Al1 O7 107.6(11) . . ?
O7A Al1 O7 4.7(18) . . ?
O6 Al2 O3 111.97(13) . . ?
O6 Al2 O2 115.39(13) . . ?
O3 Al2 O2 113.60(13) . . ?
O6 Al2 O8 103.2(6) . . ?
O3 Al2 O8 109.0(6) . . ?
O2 Al2 O8 102.5(7) . . ?
O6 Al2 O8A 106.3(10) . . ?
O3 Al2 O8A 108.1(9) . . ?
O2 Al2 O8A 100.2(9) . . ?
O8 Al2 O8A 3.2(15) . . ?
O1 Si1 O2 112.42(14) . . ?
O1 Si1 N1 109.39(15) . . ?
O2 Si1 N1 108.20(15) . . ?
O1 Si1 H1 109.5(14) . . ?
O2 Si1 H1 107.8(14) . . ?
N1 Si1 H1 109.4(14) . . ?
O3 Si2 O4 111.94(14) . . ?
O3 Si2 N2 112.74(15) . . ?
O4 Si2 N2 107.18(14) . . ?
O3 Si2 H2 109.4(14) . . ?
O4 Si2 H2 108.4(15) . . ?
N2 Si2 H2 107.0(14) . . ?
O5 Si3 O6 113.75(14) . . ?
O5 Si3 N3 110.68(14) . . ?
O6 Si3 N3 107.06(14) . . ?
O5 Si3 H3 110.9(15) . . ?
O6 Si3 H3 103.6(16) . . ?
N3 Si3 H3 110.5(16) . . ?
N1 Si4 C1 110.1(2) . . ?
N1 Si4 C2 108.54(19) . . ?
C1 Si4 C2 108.4(2) . . ?
N1 Si4 C3 113.58(17) . . ?
C1 Si4 C3 105.8(2) . . ?
C2 Si4 C3 110.3(2) . . ?
N2 Si5 C22 110.96(18) . . ?
N2 Si5 C21 109.18(18) . . ?
C22 Si5 C21 108.0(2) . . ?
N2 Si5 C23 112.95(16) . . ?
C22 Si5 C23 109.17(19) . . ?
C21 Si5 C23 106.3(2) . . ?
N3 Si6 C41 110.44(17) . . ?
N3 Si6 C42 108.87(16) . . ?
C41 Si6 C42 109.4(2) . . ?
N3 Si6 C43 115.24(15) . . ?
C41 Si6 C43 107.08(18) . . ?
C42 Si6 C43 105.59(18) . . ?
Si1 O1 Al1 145.31(18) . . ?
Si1 O2 Al2 128.85(17) . . ?
Si2 O3 Al2 144.33(17) . . ?
Si2 O4 Al1 132.77(17) . . ?
Si3 O5 Al1 134.40(17) . . ?
Si3 O6 Al2 138.52(16) . . ?
C11 N1 Si4 121.7(2) . . ?
C11 N1 Si1 116.0(2) . . ?
Si4 N1 Si1 120.91(18) . . ?
C31 N2 Si2 114.2(2) . . ?
C31 N2 Si5 117.4(2) . . ?
Si2 N2 Si5 128.23(18) . . ?
C51 N3 Si3 119.2(2) . . ?
C51 N3 Si6 118.3(2) . . ?
Si3 N3 Si6 121.26(17) . . ?
Si4 C1 H1A 109.5 . . ?
Si4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si4 C2 H2A 109.5 . . ?
Si4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 116.5(4) . . ?
C4 C3 Si4 118.5(3) . . ?
C8 C3 Si4 124.8(3) . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C3 121.1(4) . . ?
C7 C8 H8A 119.5 . . ?
C3 C8 H8A 119.5 . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 N1 120.2(4) . . ?
C16 C11 N1 120.3(3) . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 C121 118.6(4) . . ?
C11 C12 C121 122.8(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 C161 118.8(4) . . ?
C11 C16 C161 122.6(3) . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 116.1(4) . . ?
C24 C23 Si5 120.2(3) . . ?
C28 C23 Si5 123.7(3) . . ?
C25 C24 C23 122.6(4) . . ?
C25 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 121.8(4) . . ?
C27 C28 H28A 119.1 . . ?
C23 C28 H28A 119.1 . . ?
C36 C31 C32 120.9(4) . . ?
C36 C31 N2 119.4(3) . . ?
C32 C31 N2 119.7(3) . . ?
C31 C32 C33 118.0(4) . . ?
C31 C32 C321 123.1(4) . . ?
C33 C32 C321 118.9(4) . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C35 C36 C31 118.4(4) . . ?
C35 C36 C361 118.6(4) . . ?
C31 C36 C361 123.1(4) . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 117.0(4) . . ?
C48 C43 Si6 125.7(3) . . ?
C44 C43 Si6 117.3(3) . . ?
C45 C44 C43 121.9(4) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C43 C48 C47 121.4(4) . . ?
C43 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C52 C51 C56 120.4(3) . . ?
C52 C51 N3 119.7(3) . . ?
C56 C51 N3 119.9(3) . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 C521 118.7(4) . . ?
C51 C52 C521 122.3(3) . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 122.1(4) . . ?
C54 C55 H55A 119.0 . . ?
C56 C55 H55A 119.0 . . ?
C55 C56 C51 117.6(4) . . ?
C55 C56 C561 119.4(4) . . ?
C51 C56 C561 122.9(3) . . ?
C64 O7 C61 110.2(16) . . ?
C64 O7 Al1 117.4(13) . . ?
C61 O7 Al1 125.9(19) . . ?
C62 C61 O7 103.2(13) . . ?
C62 C61 H61A 111.1 . . ?
O7 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
O7 C61 H61B 111.1 . . ?
H61A C61 H61B 109.1 . . ?
C61 C62 C63 104.7(10) . . ?
C61 C62 H62A 110.8 . . ?
C63 C62 H62A 110.8 . . ?
C61 C62 H62B 110.8 . . ?
C63 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 102.1(10) . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63B 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.2 . . ?
O7 C64 C63 105.1(12) . . ?
O7 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
O7 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
C61A O7A C64A 107(3) . . ?
C61A O7A Al1 129(3) . . ?
C64A O7A Al1 121(2) . . ?
O7A C61A C62A 110(2) . . ?
O7A C61A H61C 109.7 . . ?
C62A C61A H61C 109.7 . . ?
O7A C61A H61D 109.7 . . ?
C62A C61A H61D 109.7 . . ?
H61C C61A H61D 108.2 . . ?
C63A C62A C61A 99.0(16) . . ?
C63A C62A H62C 112.0 . . ?
C61A C62A H62C 112.0 . . ?
C63A C62A H62D 112.0 . . ?
C61A C62A H62D 112.0 . . ?
H62C C62A H62D 109.7 . . ?
C64A C63A C62A 108.1(16) . . ?
C64A C63A H63C 110.1 . . ?
C62A C63A H63C 110.1 . . ?
C64A C63A H63D 110.1 . . ?
C62A C63A H63D 110.1 . . ?
H63C C63A H63D 108.4 . . ?
C63A C64A O7A 107(2) . . ?
C63A C64A H64C 110.2 . . ?
O7A C64A H64C 110.2 . . ?
C63A C64A H64D 110.2 . . ?
O7A C64A H64D 110.2 . . ?
H64C C64A H64D 108.5 . . ?
C12 C121 C123 112.7(5) . . ?
C12 C121 C122 109.7(4) . . ?
C123 C121 C122 111.4(4) . . ?
C12 C121 H12A 107.6 . . ?
C123 C121 H12A 107.6 . . ?
C122 C121 H12A 107.6 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C161 C163 110.6(4) . . ?
C16 C161 C162 113.0(3) . . ?
C163 C161 C162 109.9(4) . . ?
C16 C161 H16A 107.7 . . ?
C163 C161 H16A 107.7 . . ?
C162 C161 H16A 107.7 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C32 C321 C323 112.5(4) . . ?
C32 C321 C322 112.8(4) . . ?
C323 C321 C322 110.2(4) . . ?
C32 C321 H32A 107.0 . . ?
C323 C321 H32A 107.0 . . ?
C322 C321 H32A 107.0 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C36 C361 C362 111.5(4) . . ?
C36 C361 C363 112.4(4) . . ?
C362 C361 C363 109.3(4) . . ?
C36 C361 H36A 107.8 . . ?
C362 C361 H36A 107.8 . . ?
C363 C361 H36A 107.8 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36D 109.5 . . ?
H36B C362 H36D 109.5 . . ?
H36C C362 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C52 C521 C523 111.9(3) . . ?
C52 C521 C522 111.6(4) . . ?
C523 C521 C522 111.5(4) . . ?
C52 C521 H52A 107.2 . . ?
C523 C521 H52A 107.2 . . ?
C522 C521 H52A 107.2 . . ?
C521 C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C522 H52D 109.5 . . ?
H52B C522 H52D 109.5 . . ?
H52C C522 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C521 C523 H52G 109.5 . . ?
H52E C523 H52G 109.5 . . ?
H52F C523 H52G 109.5 . . ?
C56 C561 C562 114.2(3) . . ?
C56 C561 C563 110.2(3) . . ?
C562 C561 C563 109.6(4) . . ?
C56 C561 H56A 107.5 . . ?
C562 C561 H56A 107.5 . . ?
C563 C561 H56A 107.5 . . ?
C561 C562 H56B 109.5 . . ?
C561 C562 H56C 109.5 . . ?
H56B C562 H56C 109.5 . . ?
C561 C562 H56D 109.5 . . ?
H56B C562 H56D 109.5 . . ?
H56C C562 H56D 109.5 . . ?
C561 C563 H56E 109.5 . . ?
C561 C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C561 C563 H56G 109.5 . . ?
H56E C563 H56G 109.5 . . ?
H56F C563 H56G 109.5 . . ?
C68 O8 C65 107.5(16) . . ?
C68 O8 Al2 127.5(14) . . ?
C65 O8 Al2 125.0(15) . . ?
O8 C65 C66 104.9(15) . . ?
O8 C65 H65A 110.8 . . ?
C66 C65 H65A 110.8 . . ?
O8 C65 H65B 110.8 . . ?
C66 C65 H65B 110.8 . . ?
H65A C65 H65B 108.8 . . ?
C67 C66 C65 106.9(15) . . ?
C67 C66 H66A 110.3 . . ?
C65 C66 H66A 110.3 . . ?
C67 C66 H66B 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
C68 C67 C66 103.8(13) . . ?
C68 C67 H67A 111.0 . . ?
C66 C67 H67A 111.0 . . ?
C68 C67 H67B 111.0 . . ?
C66 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
O8 C68 C67 107.6(14) . . ?
O8 C68 H68A 110.2 . . ?
C67 C68 H68A 110.2 . . ?
O8 C68 H68B 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C65A O8A C68A 112(2) . . ?
C65A O8A Al2 121(2) . . ?
C68A O8A Al2 124(2) . . ?
O8A C65A C66A 106(2) . . ?
O8A C65A H65C 110.5 . . ?
C66A C65A H65C 110.5 . . ?
O8A C65A H65D 110.5 . . ?
C66A C65A H65D 110.5 . . ?
H65C C65A H65D 108.6 . . ?
C67A C66A C65A 107(2) . . ?
C67A C66A H66C 110.4 . . ?
C65A C66A H66C 110.4 . . ?
C67A C66A H66D 110.4 . . ?
C65A C66A H66D 110.4 . . ?
H66C C66A H66D 108.6 . . ?
C66A C67A C68A 111.9(19) . . ?
C66A C67A H67C 109.2 . . ?
C68A C67A H67C 109.2 . . ?
C66A C67A H67D 109.2 . . ?
C68A C67A H67D 109.2 . . ?
H67C C67A H67D 107.9 . . ?
O8A C68A C67A 97.3(19) . . ?
O8A C68A H68C 112.3 . . ?
C67A C68A H68C 112.3 . . ?
O8A C68A H68D 112.3 . . ?
C67A C68A H68D 112.3 . . ?
H68C C68A H68D 109.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.092
